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Th5Os2Au

Alexandria ALEX

Alex-ID: agm005930133 · Space group: I4/mcm (#140)

Basic Information

Formula
Th5Os2Au
Alex-ID
agm005930133
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
421.66
ų
Cell a
7.8935
Å
Cell b
7.8935
Å
Cell c
8.7722
Å
α angle
116.74
°
β angle
116.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Os2Au
Th
10.00 · 62.5%
Os
4.00 · 25.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-132.2733
eV
Raw total energy
-132.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Th3OsAu2 Th7Os3

Computed at

2023-09-03 09:52:19

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: agm005930133).

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 agm005930133
data_agm005930133
_cell_length_a     7.89350
_cell_length_b     7.89350
_cell_length_c     8.77215
_cell_angle_alpha  116.73844
_cell_angle_beta   116.73844
_cell_angle_gamma  90.00000
_cell_volume       421.65573
_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 0.52148 0.69982 0.72130 1.00000
  Th2 Th 0.80018 0.97852 0.27870 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.19982 0.02148 0.72130 1.00000
  Th6 Th 0.69982 0.19982 0.72130 1.00000
  Th7 Th 0.02148 0.52148 0.72130 1.00000
  Th8 Th 0.30018 0.80018 0.27870 1.00000
  Th9 Th 0.97852 0.47852 0.27870 1.00000
  Th10 Th 0.47852 0.30018 0.27870 1.00000
  Os1 Os 0.13793 0.36207 0.00000 1.00000
  Os2 Os 0.63793 0.13793 1.00000 1.00000
  Os3 Os 0.36207 0.86207 0.00000 1.00000
  Os4 Os 0.86207 0.63793 1.00000 1.00000
  Au1 Au 0.75000 0.75000 0.50000 1.00000
  Au2 Au 0.25000 0.25000 0.50000 1.00000
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