Sep 6

Fe phase diagram

Name: Fe phase diagram
Creator: apollo
Published: 2026-09-06T14:12:59.79917+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Calculate energy above the convex hull

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Fe bcc element probe — e_hull degeneracy test (definitional equality case)
.cif
Degeneracy probe for the MP phase-diagram route: elemental input. For an element, formation energy and eabovehull are definitionally equal (both = Eorb(element) − EDFT(elemental reference)), so this tests whether the route's ehull != eformation intake gate would false-positive on honest elemental rows, and whether negative e_hull is possible when Orb v3 energy differs in sign from the DFT reference. Parsed Im-3m, 2 atoms, a=2.866 Å, min dist 2.482 Å.

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Phase diagram of Fe with Orb v3 conservative inf MPA; e_above_hull: 0.000709 eV/atom; predicted_stable: True

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Connections

1

Inputs

Fe bcc element probe — e_hull degeneracy test (definitional equality case)
.cif
Degeneracy probe for the MP phase-diagram route: elemental input. For an element, formation energy and eabovehull are definitionally equal (both = Eorb(element) − EDFT(elemental reference)), so this tests whether the route's ehull != eformation intake gate would false-positive on honest elemental rows, and whether negative e_hull is possible when Orb v3 energy differs in sign from the DFT reference. Parsed Im-3m, 2 atoms, a=2.866 Å, min dist 2.482 Å.

Created by route

Calculate energy above the convex hull