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HEAS Data Platform · Materials Science Database

Th8CoRh5

Alexandria ALEX

Alex-ID: agm006109239 · Space group: I-4 (#82)

Basic Information

Formula
Th8CoRh5
Alex-ID
agm006109239
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
346.65
ų
Cell a
7.6655
Å
Cell b
7.6655
Å
Cell c
7.6655
Å
α angle
109.98
°
β angle
108.45
°
γ angle
109.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8CoRh5
Th
8.00 · 57.1%
Co
1.00 · 7.1%
Rh
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.6828
eV/atom
Corrected total energy
-112.8198
eV
Raw total energy
-112.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_123_spg5

Decomposition

Th7Rh3 Th7Co3 ThRh

Computed at

2023-08-11 02:54:04.293714

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: agm006109239).

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 agm006109239
data_agm006109239
_cell_length_a     7.66548
_cell_length_b     7.66548
_cell_length_c     7.66548
_cell_angle_alpha  109.98346
_cell_angle_beta   108.45152
_cell_angle_gamma  109.98346
_cell_volume       346.65217
_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 0.12804 0.74165 0.97649 1.00000
  Th2 Th 0.02351 0.15154 0.76516 1.00000
  Th3 Th 0.73445 0.24926 0.37527 1.00000
  Th4 Th 0.62473 0.35919 0.87399 1.00000
  Th5 Th 0.51481 0.64081 0.26555 1.00000
  Th6 Th 0.61362 0.84846 0.87196 1.00000
  Th7 Th 0.23484 0.25835 0.38638 1.00000
  Th8 Th 0.12601 0.75074 0.48519 1.00000
  Co1 Co 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.98764 0.36290 0.12434 1.00000
  Rh2 Rh 0.87566 0.86331 0.23856 1.00000
  Rh3 Rh 0.76144 0.63710 0.62475 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.37525 0.13669 0.01236 1.00000
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