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Th(CoGe)3

Alexandria ALEX

Alex-ID: agm005403067 · Space group: Pm-3n (#223)

Basic Information

Formula
Th(CoGe)3
Alex-ID
agm005403067
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
256.55
ų
Cell a
6.3541
Å
Cell b
6.3541
Å
Cell c
6.3541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CoGe)3
Ge
6.00 · 42.9%
Co
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4906
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-85.3591
eV
Raw total energy
-85.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4265
Total magnetisation
0.5134
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Th(CoGe)2 CoGe

Computed at

2022-10-03 05:22:09

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: agm005403067).

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 agm005403067
data_agm005403067
_cell_length_a     6.35412
_cell_length_b     6.35412
_cell_length_c     6.35412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.54646
_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
  Ge1 Ge 0.00000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.00000 0.75000 1.00000
  Ge4 Ge 0.75000 0.50000 0.00000 1.00000
  Ge5 Ge 0.50000 0.00000 0.25000 1.00000
  Ge6 Ge 0.25000 0.50000 0.00000 1.00000
  Co1 Co 0.25000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.25000 1.00000
  Co3 Co 0.50000 0.75000 0.00000 1.00000
  Co4 Co 0.75000 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.50000 0.75000 1.00000
  Co6 Co 0.50000 0.25000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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