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Sm2MgSe4

Alexandria ALEX

Alex-ID: agm005258563 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm2MgSe4
Alex-ID
agm005258563
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
783.58
ų
Cell a
7.6291
Å
Cell b
8.4039
Å
Cell c
12.2217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MgSe4
Sm
8.00 · 28.6%
Mg
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
-1.4997
eV/atom
Corrected total energy
-142.0089
eV
Raw total energy
-142.0089
eV

Electronic Structure

Indirect band gap
1.0345
eV
Direct band gap
1.0345
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_737_spg62

Decomposition

Sm2Se3 MgSe

Computed at

2023-05-11 18:05:54.614706

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: agm005258563).

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 agm005258563
data_agm005258563
_cell_length_a     7.62915
_cell_length_b     8.40386
_cell_length_c     12.22167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.58339
_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 0.75000 0.05031 0.31608 1.00000
  Sm2 Sm 0.25000 0.94969 0.68392 1.00000
  Sm3 Sm 0.25000 0.44969 0.81608 1.00000
  Sm4 Sm 0.75000 0.55031 0.18392 1.00000
  Sm5 Sm 0.25000 0.07170 0.02490 1.00000
  Sm6 Sm 0.75000 0.92830 0.97510 1.00000
  Sm7 Sm 0.75000 0.42830 0.52490 1.00000
  Sm8 Sm 0.25000 0.57170 0.47510 1.00000
  Mg1 Mg 0.25000 0.18481 0.40970 1.00000
  Mg2 Mg 0.75000 0.81519 0.59030 1.00000
  Mg3 Mg 0.75000 0.31519 0.90970 1.00000
  Mg4 Mg 0.25000 0.68481 0.09030 1.00000
  Se1 Se 0.49640 0.13487 0.84255 1.00000
  Se2 Se 0.50360 0.86513 0.15745 1.00000
  Se3 Se 0.50360 0.36513 0.34255 1.00000
  Se4 Se 0.49640 0.63487 0.65745 1.00000
  Se5 Se 0.00360 0.63487 0.65745 1.00000
  Se6 Se 0.99640 0.36513 0.34255 1.00000
  Se7 Se 0.99640 0.86513 0.15745 1.00000
  Se8 Se 0.00360 0.13487 0.84255 1.00000
  Se9 Se 0.25000 0.89738 0.44545 1.00000
  Se10 Se 0.75000 0.10262 0.55455 1.00000
  Se11 Se 0.75000 0.60262 0.94545 1.00000
  Se12 Se 0.25000 0.39738 0.05455 1.00000
  Se13 Se 0.75000 0.22231 0.11010 1.00000
  Se14 Se 0.25000 0.77769 0.88990 1.00000
  Se15 Se 0.25000 0.27769 0.61010 1.00000
  Se16 Se 0.75000 0.72231 0.38990 1.00000
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