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Th3(Ga2Au)2

Alexandria ALEX

Alex-ID: agm005609892 · Space group: C2/m (#12)

Basic Information

Formula
Th3(Ga2Au)2
Alex-ID
agm005609892
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.64
ų
Cell a
4.5306
Å
Cell b
5.9226
Å
Cell c
8.7404
Å
α angle
106.94
°
β angle
90.00
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(Ga2Au)2
Th
3.00 · 33.3%
Ga
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.6387
eV/atom
Corrected total energy
-46.6872
eV
Raw total energy
-46.6872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0614
eV
DOS at Fermi level
5.9274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

ThGa2 ThGaAu

Computed at

2023-06-27 01:52:41.004413

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: agm005609892).

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 agm005609892
data_agm005609892
_cell_length_a     4.53058
_cell_length_b     5.92259
_cell_length_c     8.74044
_cell_angle_alpha  106.94051
_cell_angle_beta   90.00000
_cell_angle_gamma  112.48757
_cell_volume       205.63995
_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 0.65299 0.30597 0.67904 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.34701 0.69403 0.32096 1.00000
  Ga1 Ga 0.71928 0.43856 0.05284 1.00000
  Ga2 Ga 0.28072 0.56144 0.94716 1.00000
  Ga3 Ga 0.92847 0.85695 0.59636 1.00000
  Ga4 Ga 0.07153 0.14305 0.40364 1.00000
  Au1 Au 0.63853 0.27705 0.30324 1.00000
  Au2 Au 0.36147 0.72295 0.69676 1.00000
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