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ThTe5Au3

Alexandria ALEX

Alex-ID: agm072735326 · Space group: P2/m (#10)

Basic Information

Formula
ThTe5Au3
Alex-ID
agm072735326
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.04
ų
Cell a
5.5979
Å
Cell b
5.7210
Å
Cell c
9.4310
Å
α angle
90.01
°
β angle
63.39
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTe5Au3
Th
1.00 · 11.1%
Te
5.00 · 55.6%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.2436
eV/atom
Corrected total energy
-35.1553
eV
Raw total energy
-35.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1191_spg38

Decomposition

ThTe3 TeAu Au

Computed at

2024-09-24 22:51:40.694160

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: agm072735326).

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 agm072735326
data_agm072735326
_cell_length_a     5.59788
_cell_length_b     5.72101
_cell_length_c     9.43096
_cell_angle_alpha  90.01230
_cell_angle_beta   63.39175
_cell_angle_gamma  90.00840
_cell_volume       270.04323
_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 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.63323 0.99964 0.81547 1.00000
  Te3 Te 0.36677 0.00036 0.18453 1.00000
  Te4 Te 0.10370 0.49990 0.81176 1.00000
  Te5 Te 0.89630 0.50010 0.18824 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
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