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Ba2MgInAu6

Alexandria ALEX

Alex-ID: agm004932461 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2MgInAu6
Alex-ID
agm004932461
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.85
ų
Cell a
7.2632
Å
Cell b
7.4197
Å
Cell c
7.2616
Å
α angle
75.79
°
β angle
50.71
°
γ angle
96.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgInAu6
Ba
2.00 · 20.0%
Mg
1.00 · 10.0%
In
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.5115
eV/atom
Corrected total energy
-32.9885
eV
Raw total energy
-32.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Mg2Au3 BaIn4Au3 MgAu3 BaAu2

Computed at

2023-01-13 22:51:57.187619

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: agm004932461).

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 agm004932461
data_agm004932461
_cell_length_a     7.26316
_cell_length_b     7.41974
_cell_length_c     7.26164
_cell_angle_alpha  75.79406
_cell_angle_beta   50.71435
_cell_angle_gamma  96.62552
_cell_volume       273.84501
_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
  Ba1 Ba 0.25137 0.80136 0.44987 1.00000
  Ba2 Ba 0.74863 0.19864 0.55013 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.23387 0.72516 0.99559 1.00000
  Au2 Au 0.74776 0.60825 0.13892 1.00000
  Au3 Au 0.27832 0.27388 0.49154 1.00000
  Au4 Au 0.76613 0.27484 0.00441 1.00000
  Au5 Au 0.25224 0.39175 0.86108 1.00000
  Au6 Au 0.72168 0.72612 0.50846 1.00000
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