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Sm4AsP2Se

Alexandria ALEX

Alex-ID: agm004822697 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sm4AsP2Se
Alex-ID
agm004822697
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
202.34
ų
Cell a
4.1451
Å
Cell b
7.2052
Å
Cell c
7.1782
Å
α angle
70.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4AsP2Se
Sm
4.00 · 50.0%
As
1.00 · 12.5%
P
2.00 · 25.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.6873
eV/atom
Corrected total energy
-51.3521
eV
Raw total energy
-51.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm4As3Se Sm4P3Se

Computed at

2022-07-19 04:42:54.553611

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: agm004822697).

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 agm004822697
data_agm004822697
_cell_length_a     4.14514
_cell_length_b     7.20519
_cell_length_c     7.17825
_cell_angle_alpha  70.69979
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       202.34033
_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 0.00000 0.76348 0.74147 1.00000
  Sm2 Sm 1.00000 0.23653 0.25853 1.00000
  Sm3 Sm 0.50000 0.75966 0.25001 1.00000
  Sm4 Sm 0.50000 0.24034 0.74999 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  P1 P 0.00000 0.00000 1.00000 1.00000
  P2 P 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 1.00000 1.00000
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