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Ba3Mg7Au2

Alexandria ALEX

Alex-ID: agm024935083 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Mg7Au2
Alex-ID
agm024935083
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.79
ų
Cell a
10.2372
Å
Cell b
10.2372
Å
Cell c
10.2372
Å
α angle
37.45
°
β angle
37.45
°
γ angle
37.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg7Au2
Ba
3.00 · 25.0%
Mg
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-27.0303
eV
Raw total energy
-27.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7838
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

BaMg2Au Ba2Mg17 BaMg2

Computed at

2025-05-17 00:38:26

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: agm024935083).

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 agm024935083
data_agm024935083
_cell_length_a     10.23718
_cell_length_b     10.23718
_cell_length_c     10.23718
_cell_angle_alpha  37.45357
_cell_angle_beta   37.45357
_cell_angle_gamma  37.45357
_cell_volume       355.78569
_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
  Ba2 Ba 0.14835 0.14835 0.14835 1.00000
  Ba3 Ba 0.85165 0.85165 0.85165 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.07786 0.56923 0.56923 1.00000
  Mg3 Mg 0.56923 0.56923 0.07786 1.00000
  Mg4 Mg 0.56923 0.07786 0.56923 1.00000
  Mg5 Mg 0.92214 0.43077 0.43077 1.00000
  Mg6 Mg 0.43077 0.92214 0.43077 1.00000
  Mg7 Mg 0.43077 0.43077 0.92214 1.00000
  Au1 Au 0.33164 0.33164 0.33164 1.00000
  Au2 Au 0.66836 0.66836 0.66836 1.00000
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