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MgScSe2

Alexandria ALEX

Alex-ID: agm005677986 · Space group: P-3m1 (#164)

Basic Information

Formula
MgScSe2
Alex-ID
agm005677986
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
249.29
ų
Cell a
3.8797
Å
Cell b
3.8797
Å
Cell c
19.1242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgScSe2
Mg
3.00 · 25.0%
Sc
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-1.4024
eV/atom
Corrected total energy
-61.5507
eV
Raw total energy
-61.5507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0147
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_253_spg164

Decomposition

ScSe MgSe

Computed at

2023-07-12 06:25:39.720125

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: agm005677986).

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 agm005677986
data_agm005677986
_cell_length_a     3.87968
_cell_length_b     3.87968
_cell_length_c     19.12416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.29047
_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
  Mg1 Mg 0.66667 0.33333 0.83396 1.00000
  Mg2 Mg 0.33333 0.66667 0.16604 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.66049 1.00000
  Sc2 Sc 0.66667 0.33333 0.33951 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.33333 0.66667 0.91656 1.00000
  Se2 Se 0.66667 0.33333 0.08344 1.00000
  Se3 Se 0.33333 0.66667 0.41812 1.00000
  Se4 Se 0.66667 0.33333 0.58188 1.00000
  Se5 Se 0.00000 0.00000 0.75007 1.00000
  Se6 Se 1.00000 1.00000 0.24993 1.00000
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