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HEAS Data Platform · Materials Science Database

Th4CuOs

Alexandria ALEX

Alex-ID: agm005879040 · Space group: I4/mcm (#140)

Basic Information

Formula
Th4CuOs
Alex-ID
agm005879040
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
324.31
ų
Cell a
6.9570
Å
Cell b
6.9570
Å
Cell c
8.3125
Å
α angle
114.74
°
β angle
114.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4CuOs
Th
8.00 · 66.7%
Cu
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.0586
eV/atom
Corrected total energy
-90.8617
eV
Raw total energy
-90.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

ThCu2 Th7Os3 Th

Computed at

2023-07-28 04:12:30.131543

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: agm005879040).

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 agm005879040
data_agm005879040
_cell_length_a     6.95701
_cell_length_b     6.95701
_cell_length_c     8.31252
_cell_angle_alpha  114.73778
_cell_angle_beta   114.73776
_cell_angle_gamma  90.00000
_cell_volume       324.30932
_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 0.45283 0.95283 0.26155 1.00000
  Th2 Th 0.95283 0.80872 0.26155 1.00000
  Th3 Th 0.30872 0.45283 0.26155 1.00000
  Th4 Th 0.69128 0.54717 0.73845 1.00000
  Th5 Th 0.04717 0.19128 0.73845 1.00000
  Th6 Th 0.54717 0.04717 0.73845 1.00000
  Th7 Th 0.19128 0.69128 0.73845 1.00000
  Th8 Th 0.80872 0.30872 0.26155 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.25000 0.50000 1.00000
  Os2 Os 0.75000 0.75000 0.50000 1.00000
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