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Th2(CoAs)3

Alexandria ALEX

Alex-ID: agm005255128 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th2(CoAs)3
Alex-ID
agm005255128
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.44
ų
Cell a
4.0024
Å
Cell b
4.0024
Å
Cell c
10.6663
Å
α angle
79.26
°
β angle
79.26
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(CoAs)3
Th
2.00 · 25.0%
Co
3.00 · 37.5%
As
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2390
eV/atom
Formation energy
-0.6111
eV/atom
Corrected total energy
-55.0531
eV
Raw total energy
-55.0531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.2102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_172_spg166

Decomposition

Th2CoAs2 Th(CoAs)2 Co

Computed at

2023-04-21 00:35:36.034674

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: agm005255128).

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 agm005255128
data_agm005255128
_cell_length_a     4.00241
_cell_length_b     4.00241
_cell_length_c     10.66635
_cell_angle_alpha  79.25812
_cell_angle_beta   79.25812
_cell_angle_gamma  59.95201
_cell_volume       144.43950
_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 0.24214 0.24214 0.77542 1.00000
  Th2 Th 0.75786 0.75786 0.22458 1.00000
  Co1 Co 0.14612 0.14612 0.06161 1.00000
  Co2 Co 0.85388 0.85388 0.93839 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  As1 As 0.36324 0.36324 0.40974 1.00000
  As2 As 0.63676 0.63676 0.59026 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
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