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Tm3Ga8Au3

Alexandria ALEX

Alex-ID: agm005682153 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ga8Au3
Alex-ID
agm005682153
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.35
ų
Cell a
4.3121
Å
Cell b
8.2582
Å
Cell c
8.2582
Å
α angle
71.72
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga8Au3
Tm
3.00 · 21.4%
Ga
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-54.5739
eV
Raw total energy
-54.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
3.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

TmGa3 Tm2Ga5Au3

Computed at

2023-06-29 09:42:52.210380

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: agm005682153).

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 agm005682153
data_agm005682153
_cell_length_a     4.31206
_cell_length_b     8.25822
_cell_length_c     8.25822
_cell_angle_alpha  71.72196
_cell_angle_beta   74.86602
_cell_angle_gamma  74.86602
_cell_volume       264.35179
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80848 0.19152 0.19152 1.00000
  Tm3 Tm 0.19152 0.80848 0.80848 1.00000
  Ga1 Ga 0.64109 0.07842 0.63940 1.00000
  Ga2 Ga 0.35891 0.92158 0.36060 1.00000
  Ga3 Ga 0.64109 0.63940 0.07842 1.00000
  Ga4 Ga 0.35891 0.36060 0.92158 1.00000
  Ga5 Ga 0.83700 0.79031 0.53570 1.00000
  Ga6 Ga 0.16300 0.20969 0.46430 1.00000
  Ga7 Ga 0.83700 0.53570 0.79031 1.00000
  Ga8 Ga 0.16300 0.46430 0.20969 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.79153 0.20847 1.00000
  Au3 Au 1.00000 0.20847 0.79153 1.00000
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