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Sm3P2Se

Alexandria ALEX

Alex-ID: agm005646228 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3P2Se
Alex-ID
agm005646228
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
404.37
ų
Cell a
7.8010
Å
Cell b
7.6409
Å
Cell c
10.9831
Å
α angle
45.92
°
β angle
69.20
°
γ angle
59.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3P2Se
Sm
6.00 · 50.0%
P
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4699
eV/atom
Formation energy
-1.2647
eV/atom
Corrected total energy
-72.1387
eV
Raw total energy
-72.1387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3997
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2882_spg63

Decomposition

Sm3P2Se

Computed at

2023-08-24 07:57:17.712941

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: agm005646228).

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 agm005646228
data_agm005646228
_cell_length_a     7.80098
_cell_length_b     7.64086
_cell_length_c     10.98314
_cell_angle_alpha  45.91602
_cell_angle_beta   69.19832
_cell_angle_gamma  59.30431
_cell_volume       404.37062
_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
  Sm1 Sm 0.01880 0.68436 0.25003 1.00000
  Sm2 Sm 0.98120 0.31564 0.74997 1.00000
  Sm3 Sm 0.45319 0.81564 0.24997 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.50000 0.50000 0.00000 1.00000
  Sm6 Sm 0.54681 0.18436 0.75003 1.00000
  P1 P 0.28471 0.93064 0.99998 1.00000
  P2 P 0.28467 0.43064 0.49998 1.00000
  P3 P 0.71533 0.56936 0.50002 1.00000
  P4 P 0.71529 0.06936 0.00002 1.00000
  Se1 Se 0.21705 0.25000 0.25000 1.00000
  Se2 Se 0.78295 0.75000 0.75000 1.00000
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