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ThBiAu2

Alexandria ALEX

Alex-ID: agm005651932 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThBiAu2
Alex-ID
agm005651932
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.75
ų
Cell a
5.4169
Å
Cell b
5.4177
Å
Cell c
6.7384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBiAu2
Th
2.00 · 25.0%
Bi
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.5433
eV/atom
Corrected total energy
-40.0624
eV
Raw total energy
-40.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_781_spg216

Decomposition

Th2Bi4Au ThBi2 Th14Au51

Computed at

2023-07-11 19:27:17.672276

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: agm005651932).

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 agm005651932
data_agm005651932
_cell_length_a     5.41692
_cell_length_b     5.41771
_cell_length_c     6.73840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.75361
_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
  Th1 Th 0.00000 0.24913 0.50000 1.00000
  Th2 Th 0.50000 0.75087 0.00000 1.00000
  Bi1 Bi 0.50000 0.75017 0.50000 1.00000
  Bi2 Bi 0.00000 0.24983 0.00000 1.00000
  Au1 Au 0.50000 0.25064 0.24998 1.00000
  Au2 Au 0.50000 0.25064 0.75002 1.00000
  Au3 Au 0.00000 0.74936 0.74998 1.00000
  Au4 Au 0.00000 0.74936 0.25002 1.00000
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