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Th(CoSb)2

Alexandria ALEX

Alex-ID: agm002263136 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Th(CoSb)2
Alex-ID
agm002263136
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
195.44
ų
Cell a
4.4444
Å
Cell b
4.4444
Å
Cell c
9.8943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(CoSb)2
Sb
4.00 · 40.0%
Co
4.00 · 40.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-64.8370
eV
Raw total energy
-64.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.2901
Total magnetisation
1.3213
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

CoSb Th3Co3Sb4 Co

Computed at

2018-10-07 19:51:05

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: agm002263136).

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 agm002263136
data_agm002263136
_cell_length_a     4.44440
_cell_length_b     4.44440
_cell_length_c     9.89430
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00000
_cell_volume       195.43899
_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
  Sb1 Sb 0.75000 0.75000 0.36935 1.00000
  Sb2 Sb 0.25000 0.75000 0.00000 1.00000
  Sb3 Sb 0.75000 0.25000 0.00000 1.00000
  Sb4 Sb 0.24999 0.25000 0.63065 1.00000
  Co1 Co 0.25000 0.25000 0.88117 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.75000 0.75000 0.11883 1.00000
  Co4 Co 0.74999 0.25000 0.50000 1.00000
  Th1 Th 0.25000 0.25000 0.26211 1.00000
  Th2 Th 0.74999 0.75000 0.73789 1.00000
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