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Th4Ga7Au5

Alexandria ALEX

Alex-ID: agm008570650 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Th4Ga7Au5
Alex-ID
agm008570650
Elements
3
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
342.62
ų
Cell a
4.4965
Å
Cell b
7.0386
Å
Cell c
10.8862
Å
α angle
83.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Ga7Au5
Th
4.00 · 25.0%
Ga
7.00 · 43.8%
Au
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.6000
eV/atom
Corrected total energy
-76.8809
eV
Raw total energy
-76.8809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
7.6481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C7_5_spg6

Decomposition

Th2Ga5Au3 ThGaAu

Computed at

2024-04-21 22:19:43.146543

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: agm008570650).

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 agm008570650
data_agm008570650
_cell_length_a     4.49646
_cell_length_b     7.03858
_cell_length_c     10.88618
_cell_angle_alpha  83.95409
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.61651
_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 0.50000 0.69541 0.84981 1.00000
  Th2 Th 0.50000 0.22728 0.65277 1.00000
  Th3 Th 0.00000 0.30982 0.14571 1.00000
  Th4 Th 0.00000 0.77748 0.34829 1.00000
  Ga1 Ga 0.50000 0.98474 0.14763 1.00000
  Ga2 Ga 0.50000 0.45744 0.36584 1.00000
  Ga3 Ga 0.00000 0.02148 0.85681 1.00000
  Ga4 Ga 0.00000 0.54157 0.63124 1.00000
  Ga5 Ga 0.50000 0.21120 0.94352 1.00000
  Ga6 Ga 0.00000 0.26632 0.44825 1.00000
  Ga7 Ga 0.00000 0.79544 0.05752 1.00000
  Au1 Au 0.50000 0.60902 0.13903 1.00000
  Au2 Au 0.50000 0.07819 0.37533 1.00000
  Au3 Au 0.00000 0.39624 0.85930 1.00000
  Au4 Au 0.00000 0.92519 0.63066 1.00000
  Au5 Au 0.50000 0.70320 0.54828 1.00000
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