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Th2Co4SbAs3

Alexandria ALEX

Alex-ID: agm004537726 · Space group: P-4m2 (#115)

Basic Information

Formula
Th2Co4SbAs3
Alex-ID
agm004537726
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
172.40
ų
Cell a
4.2311
Å
Cell b
4.2311
Å
Cell c
9.6297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Co4SbAs3
Th
2.00 · 20.0%
Co
4.00 · 40.0%
Sb
1.00 · 10.0%
As
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.6790
eV/atom
Corrected total energy
-68.2012
eV
Raw total energy
-68.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.0652
Total magnetisation
1.3827
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

CoSb Th(CoAs)2 Th3Co3Sb4 Co

Computed at

2022-06-21 03:51:53.405330

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: agm004537726).

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 agm004537726
data_agm004537726
_cell_length_a     4.23115
_cell_length_b     4.23115
_cell_length_c     9.62969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.39666
_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 0.50000 0.00000 0.23391 1.00000
  Th2 Th 0.00000 0.50000 0.76609 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.62841 1.00000
  Co4 Co 0.00000 0.50000 0.37159 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87185 1.00000
  As3 As 0.00000 0.50000 0.12815 1.00000
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