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ThCoAs2

Alexandria ALEX

Alex-ID: agm002333503 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ThCoAs2
Alex-ID
agm002333503
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.85
ų
Cell a
4.0688
Å
Cell b
4.0688
Å
Cell c
9.9011
Å
α angle
101.84
°
β angle
101.84
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCoAs2
As
4.00 · 50.0%
Co
2.00 · 25.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.8468
eV/atom
Corrected total energy
-54.4645
eV
Raw total energy
-54.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.3450
Total magnetisation
1.6533
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

Th3As4 Th(CoAs)2 CoAs2

Computed at

2019-02-06 01:43:33

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: agm002333503).

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 agm002333503
data_agm002333503
_cell_length_a     4.06878
_cell_length_b     4.06878
_cell_length_c     9.90108
_cell_angle_alpha  101.84437
_cell_angle_beta   101.84437
_cell_angle_gamma  90.01324
_cell_volume       156.85330
_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 0.31659 0.31659 0.63333 1.00000
  As2 As 0.68343 0.68343 0.36667 1.00000
  As3 As 0.00001 0.50001 0.00000 1.00000
  As4 As 0.50001 0.00001 0.00000 1.00000
  Co1 Co 0.25004 0.74997 0.50000 1.00000
  Co2 Co 0.74997 0.25004 0.50000 1.00000
  Th1 Th 0.12367 0.12367 0.24716 1.00000
  Th2 Th 0.87635 0.87635 0.75285 1.00000
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