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Sm4GeAsSe2

Alexandria ALEX

Alex-ID: agm045496280 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Sm4GeAsSe2
Alex-ID
agm045496280
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
423.43
ų
Cell a
8.4288
Å
Cell b
8.4288
Å
Cell c
8.4288
Å
α angle
119.99
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4GeAsSe2
Sm
8.00 · 50.0%
Ge
2.00 · 12.5%
As
2.00 · 12.5%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.5847
eV/atom
Corrected total energy
-95.6395
eV
Raw total energy
-95.6395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sm4GeAsSe2

Computed at

2025-03-04 21:48:27

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: agm045496280).

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 agm045496280
data_agm045496280
_cell_length_a     8.42878
_cell_length_b     8.42878
_cell_length_c     8.42878
_cell_angle_alpha  119.99149
_cell_angle_beta   120.00785
_cell_angle_gamma  90.00057
_cell_volume       423.43018
_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 0.74857 0.25493 0.49365 1.00000
  Sm2 Sm 0.26128 0.25493 0.00635 1.00000
  Sm3 Sm 0.73872 0.74507 0.99365 1.00000
  Sm4 Sm 0.25143 0.74507 0.50635 1.00000
  Sm5 Sm 0.74739 0.73938 0.49199 1.00000
  Sm6 Sm 0.74739 0.25540 0.00801 1.00000
  Sm7 Sm 0.25261 0.74460 0.99199 1.00000
  Sm8 Sm 0.25261 0.26062 0.50801 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
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