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Mg2In3Au3Se8

Alexandria ALEX

Alex-ID: agm009333607 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Mg2In3Au3Se8
Alex-ID
agm009333607
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
447.49
ų
Cell a
6.0958
Å
Cell b
6.0958
Å
Cell c
12.0427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Au3Se8
Mg
2.00 · 12.5%
In
3.00 · 18.8%
Au
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-57.7316
eV
Raw total energy
-57.7316
eV

Electronic Structure

Indirect band gap
0.4029
eV
Direct band gap
0.5081
eV
DOS at Fermi level
0.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_7_spg81

Decomposition

InAuSe2 MgSe

Computed at

2024-05-10 03:02:40.641517

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: agm009333607).

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 agm009333607
data_agm009333607
_cell_length_a     6.09579
_cell_length_b     6.09579
_cell_length_c     12.04270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.49008
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.22506 1.00000
  In2 In 0.00000 0.50000 0.77494 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.31705 1.00000
  Au2 Au 0.50000 0.00000 0.68295 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.72534 0.22361 0.37976 1.00000
  Se2 Se 0.26894 0.76933 0.87186 1.00000
  Se3 Se 0.27466 0.77639 0.37976 1.00000
  Se4 Se 0.73106 0.23067 0.87186 1.00000
  Se5 Se 0.23067 0.26894 0.12814 1.00000
  Se6 Se 0.77639 0.72534 0.62024 1.00000
  Se7 Se 0.76933 0.73106 0.12814 1.00000
  Se8 Se 0.22361 0.27466 0.62024 1.00000
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