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Pm2SnAs

Alexandria ALEX

Alex-ID: agm005755271 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2SnAs
Alex-ID
agm005755271
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.89
ų
Cell a
4.3102
Å
Cell b
4.4416
Å
Cell c
12.1092
Å
α angle
100.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SnAs
Pm
4.00 · 50.0%
Sn
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.1386
eV/atom
Corrected total energy
-45.4162
eV
Raw total energy
-45.4162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0650
eV
DOS at Fermi level
3.5881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

PmSn PmAs

Computed at

2023-07-11 19:20:03.823726

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755271).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005755271
data_agm005755271
_cell_length_a     4.31025
_cell_length_b     4.44164
_cell_length_c     12.10923
_cell_angle_alpha  100.56779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.89382
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.75000 0.68880 0.37760 1.00000
  Pm2 Pm 0.25000 0.31120 0.62240 1.00000
  Pm3 Pm 0.75000 0.93154 0.86308 1.00000
  Pm4 Pm 0.25000 0.06846 0.13692 1.00000
  Sn1 Sn 0.25000 0.45514 0.91029 1.00000
  Sn2 Sn 0.75000 0.54486 0.08971 1.00000
  As1 As 0.25000 0.18902 0.37804 1.00000
  As2 As 0.75000 0.81098 0.62196 1.00000
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