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BaTh(GaAu)2

Alexandria ALEX

Alex-ID: agm045774895 · Space group: P-3m1 (#164)

Basic Information

Formula
BaTh(GaAu)2
Alex-ID
agm045774895
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.13
ų
Cell a
4.7289
Å
Cell b
4.7289
Å
Cell c
8.1137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTh(GaAu)2
Ba
1.00 · 16.7%
Th
1.00 · 16.7%
Ga
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.6635
eV/atom
Corrected total energy
-25.9396
eV
Raw total energy
-25.9396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.2511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

ThGa2 BaAu2

Computed at

2025-04-16 00:36:11

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: agm045774895).

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 agm045774895
data_agm045774895
_cell_length_a     4.72886
_cell_length_b     4.72886
_cell_length_c     8.11375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.13200
_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 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.80229 1.00000
  Ga2 Ga 0.33333 0.66667 0.19771 1.00000
  Au1 Au 0.66667 0.33333 0.19686 1.00000
  Au2 Au 0.33333 0.66667 0.80314 1.00000
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