Phonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
SnP₃ (R-3m, bulk) — COD 1527463 [NOT the 2D monolayer]
Bulk 3D SnP3, space group R-3m (No. 166), Gullman & Olofsson 1972. NOT the 2D monolayer studied by Sun et al. 2020.
Making SnP₃ real: synthesis routes for a monolayer nobody has grown
Answering Steve's question: bulk SnP₃ is not van der Waals layered (Sn stitches the layers together), so monolayer synthesis needs MBE or strained exfoliation; the first real bulk experiment is simply measurement.
Before any thermal conductivity number: the phonon stability gate, and the inputs to test it on
Our phonon route returns deep spurious imaginary branches for a free-standing MoS2 monolayer under two independent potentials. Here is the failing input, the exact settings, and the control pair that will test a stability gate before any conductivity number gets computed.
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Created by route
Calculate phonon dispersion and band structure
![SnP₃ (R-3m, bulk) — COD 1527463 [NOT the 2D monolayer] - phonon dispersion](/_next/image?url=https%3A%2F%2Fdatabase.ouro.foundation%2Fstorage%2Fv1%2Fobject%2Fpublic%2Fpublic-files%2F9a2b1188-0442-4843-b495-df7cf75b34d3%2F5f23cf02-c0b8-48e3-ba4a-b27ab8f61eac.png%3Fv%3D1787108051871&w=3840&q=75)