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MgAl(InSe3)2

Alexandria ALEX

Alex-ID: agm004979482 · Space group: C2/c (#15)

Basic Information

Formula
MgAl(InSe3)2
Alex-ID
agm004979482
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.31
ų
Cell a
6.6296
Å
Cell b
10.5094
Å
Cell c
10.5094
Å
α angle
94.45
°
β angle
73.40
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl(InSe3)2
Mg
2.00 · 10.0%
Al
2.00 · 10.0%
In
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.5737
eV/atom
Corrected total energy
-75.1203
eV
Raw total energy
-75.1203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2266
eV
DOS at Fermi level
2.7680
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

MgAlInSe4 AlInSe3 Mg(InSe2)2 Se

Computed at

2022-07-26 22:55:54.445695

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: agm004979482).

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 agm004979482
data_agm004979482
_cell_length_a     6.62956
_cell_length_b     10.50940
_cell_length_c     10.50940
_cell_angle_alpha  94.44743
_cell_angle_beta   73.40343
_cell_angle_gamma  73.40343
_cell_volume       662.30975
_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 0.25000 0.21167 0.78833 1.00000
  Mg2 Mg 0.75000 0.78833 0.21167 1.00000
  Al1 Al 0.25000 0.81336 0.18664 1.00000
  Al2 Al 0.75000 0.18664 0.81336 1.00000
  In1 In 0.19087 0.82043 0.62113 1.00000
  In2 In 0.30913 0.37887 0.17957 1.00000
  In3 In 0.80913 0.17957 0.37887 1.00000
  In4 In 0.69087 0.62113 0.82043 1.00000
  Se1 Se 0.07815 0.01506 0.82015 1.00000
  Se2 Se 0.42185 0.17985 0.98494 1.00000
  Se3 Se 0.92185 0.98494 0.17985 1.00000
  Se4 Se 0.57815 0.82015 0.01506 1.00000
  Se5 Se 0.34817 0.88223 0.37973 1.00000
  Se6 Se 0.15183 0.62027 0.11777 1.00000
  Se7 Se 0.65183 0.11777 0.62027 1.00000
  Se8 Se 0.84817 0.37973 0.88223 1.00000
  Se9 Se 0.00699 0.63365 0.60682 1.00000
  Se10 Se 0.49301 0.39318 0.36635 1.00000
  Se11 Se 0.99301 0.36635 0.39318 1.00000
  Se12 Se 0.50699 0.60682 0.63365 1.00000
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