Th(Co2As)2

Alexandria ALEX

Alex-ID: agm005960296 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Th(Co2As)2

Alex-ID

agm005960296

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

412.53

Å³

Cell a

3.8114

Cell b

6.6115

Cell c

16.3708

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th(Co2As)2

8.00 · 28.6%

16.00 · 57.1%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.0907

eV/atom

Formation energy

-0.4759

eV/atom

Corrected total energy

-194.1905

Raw total energy

-194.1905

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0124

DOS at Fermi level

24.9120

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

AB2C4_2480_spg62

Decomposition

Th(CoAs)2 Co

Computed at

2023-09-13 02:11:22

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: agm005960296).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005960296
data_agm005960296
_cell_length_a     3.81135
_cell_length_b     6.61152
_cell_length_c     16.37079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.52506
_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
  As1 As 0.25000 0.69825 0.55082 1.00000
  As2 As 0.75000 0.30175 0.44918 1.00000
  As3 As 0.75000 0.19825 0.94918 1.00000
  As4 As 0.25000 0.80175 0.05082 1.00000
  As5 As 0.25000 0.02386 0.75597 1.00000
  As6 As 0.75000 0.97614 0.24403 1.00000
  As7 As 0.75000 0.52386 0.74403 1.00000
  As8 As 0.25000 0.47614 0.25597 1.00000
  Co1 Co 0.25000 0.33087 0.69012 1.00000
  Co2 Co 0.75000 0.66913 0.30988 1.00000
  Co3 Co 0.75000 0.83087 0.80987 1.00000
  Co4 Co 0.25000 0.16913 0.19012 1.00000
  Co5 Co 0.25000 0.71138 0.69481 1.00000
  Co6 Co 0.75000 0.28862 0.30519 1.00000
  Co7 Co 0.75000 0.21138 0.80519 1.00000
  Co8 Co 0.25000 0.78862 0.19481 1.00000
  Co9 Co 0.25000 0.33178 0.53599 1.00000
  Co10 Co 0.75000 0.66822 0.46401 1.00000
  Co11 Co 0.75000 0.83178 0.96401 1.00000
  Co12 Co 0.25000 0.16822 0.03599 1.00000
  Co13 Co 0.25000 0.49039 0.39342 1.00000
  Co14 Co 0.75000 0.50961 0.60658 1.00000
  Co15 Co 0.75000 0.99039 0.10658 1.00000
  Co16 Co 0.25000 0.00961 0.89342 1.00000
  Th1 Th 0.75000 0.04850 0.60827 1.00000
  Th2 Th 0.25000 0.95150 0.39173 1.00000
  Th3 Th 0.25000 0.54850 0.89173 1.00000
  Th4 Th 0.75000 0.45150 0.10827 1.00000

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