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Sm2GaSe

Alexandria ALEX

Alex-ID: agm003633080 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sm2GaSe
Alex-ID
agm003633080
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
212.65
ų
Cell a
4.0427
Å
Cell b
5.9524
Å
Cell c
8.8372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaSe
Sm
4.00 · 50.0%
Ga
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.1638
eV/atom
Corrected total energy
-41.2443
eV
Raw total energy
-41.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
6.0966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_82_spg59

Decomposition

Sm4GaSe3 SmGa

Computed at

2022-04-14 11:13:19.294178

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: agm003633080).

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 agm003633080
data_agm003633080
_cell_length_a     4.04270
_cell_length_b     5.95237
_cell_length_c     8.83716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.65443
_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 0.00000 0.87541 1.00000
  Sm2 Sm 0.00000 0.00000 0.36313 1.00000
  Sm3 Sm 0.50000 0.50000 0.63687 1.00000
  Sm4 Sm 0.50000 0.50000 0.12459 1.00000
  Ga1 Ga 0.50000 0.00000 0.62192 1.00000
  Ga2 Ga 0.00000 0.50000 0.37808 1.00000
  Se1 Se 0.00000 0.50000 0.88121 1.00000
  Se2 Se 0.50000 0.00000 0.11879 1.00000
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