Fe1.8Mn0.2P0.9Si0.1 average crystal structure at 300 K, rebuilt from the neutron powder refinement of Thilakan, Ghorai et al., J. Mater. Chem. A 13, 30128 (2025). Hexagonal P-62m, a = 5.9156 Å, c = 3.4553 Å. Fe on tetrahedral 3f (x = 0.25601), Fe/Mn 0.8:0.2 on pyramidal 3g (x = 0.5935), P/Si 0.9:0.1 on 2c and 1b. Site mixing retained from the refinement.
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Relax a crystal structure
file.cif→file.cif
6.7k uses
Calculate energy above the convex hull
file.cif→file.html
6.5k uses
Predict Curie temperature from a CIF
file.cif→JSON
6.1k uses
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file.cif→JSON
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file.cif→JSON
2.0k uses
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file.cif→JSON
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file.cif→file.png
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file.cif→file.cif
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file.cif→JSON
137 uses
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file.cif→JSON
125 uses
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file.cif→JSON
92 uses
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file.cif→JSON
91 uses
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file.cif→file.json
67 uses
Relax a crystal structure and publish results
file.cif→post
47 uses
Ground-state SCF
file.cif→file.cubefile.cube
39 uses
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file.cif→JSON
35 uses
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file.cif→file.cif
32 uses
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file.cif→file.mp4
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file.cif→JSON
27 uses
Crystal-Likeness Score (synthesizability) from CIF