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BaMg4Au

Alexandria ALEX

Alex-ID: agm005462224 · Space group: F-43m (#216)

Basic Information

Formula
BaMg4Au
Alex-ID
agm005462224
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
159.22
ų
Cell a
6.0837
Å
Cell b
6.0837
Å
Cell c
6.0837
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg4Au
Ba
1.00 · 16.7%
Mg
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
-0.0189
eV/atom
Corrected total energy
-11.6920
eV
Raw total energy
-11.6920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3567
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

BaMg2Au Ba2Mg17 Ba(Mg2Au)2

Computed at

2023-03-21 11:20:19.420760

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: agm005462224).

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 agm005462224
data_agm005462224
_cell_length_a     6.08369
_cell_length_b     6.08369
_cell_length_c     6.08369
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       159.21559
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86986 0.37671 0.37671 1.00000
  Mg2 Mg 0.37671 0.37671 0.86986 1.00000
  Mg3 Mg 0.37671 0.86986 0.37671 1.00000
  Mg4 Mg 0.37671 0.37671 0.37671 1.00000
  Au1 Au 0.75000 0.75000 0.75000 1.00000
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