Navigation

HEAS Data Platform · Materials Science Database

Th6CrSb2

Alexandria ALEX

Alex-ID: agm002207370 · Space group: P-62m (#189)

Basic Information

Formula
Th6CrSb2
Alex-ID
agm002207370
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
258.82
ų
Cell a
4.0081
Å
Cell b
8.6351
Å
Cell c
8.6351
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6CrSb2
Sb
2.00 · 22.2%
Th
6.00 · 66.7%
Cr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.3616
eV/atom
Corrected total energy
-65.6567
eV
Raw total energy
-65.6567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
9.8070
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Th2Sb Th Cr

Computed at

2018-07-06 21:01:45

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: agm002207370).

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 agm002207370
data_agm002207370
_cell_length_a     4.00810
_cell_length_b     8.63505
_cell_length_c     8.63505
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.82065
_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 0.00000 0.66667 0.33333 1.00000
  Sb2 Sb 0.00000 0.33333 0.66667 1.00000
  Th1 Th 0.00000 0.76118 0.76118 1.00000
  Th2 Th 0.50000 0.00000 0.59041 1.00000
  Th3 Th 0.50000 0.59041 0.00000 1.00000
  Th4 Th 0.00000 0.23882 1.00000 1.00000
  Th5 Th 0.00000 1.00000 0.23882 1.00000
  Th6 Th 0.50000 0.40959 0.40959 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Get direct link