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Th6CoBi3

Alexandria ALEX

Alex-ID: agm003577458 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Th6CoBi3
Alex-ID
agm003577458
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
612.26
ų
Cell a
6.3041
Å
Cell b
10.1393
Å
Cell c
10.1393
Å
α angle
109.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6CoBi3
Th
12.00 · 60.0%
Co
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-131.2874
eV
Raw total energy
-131.2874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
24.0881
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C6_370_spg36

Decomposition

Th5CoBi3 Th

Computed at

2022-03-28 22:10:59.150827

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: agm003577458).

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 agm003577458
data_agm003577458
_cell_length_a     6.30409
_cell_length_b     10.13929
_cell_length_c     10.13929
_cell_angle_alpha  109.14277
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       612.25726
_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 0.08075 0.75488 0.59693 1.00000
  Th2 Th 0.58075 0.59693 0.75488 1.00000
  Th3 Th 0.24699 0.39533 0.90721 1.00000
  Th4 Th 0.74699 0.90721 0.39533 1.00000
  Th5 Th 0.31374 0.02042 0.97958 1.00000
  Th6 Th 0.73827 0.23347 0.76653 1.00000
  Th7 Th 0.23827 0.76653 0.23347 1.00000
  Th8 Th 0.81374 0.97958 0.02042 1.00000
  Th9 Th 0.24699 0.09279 0.60467 1.00000
  Th10 Th 0.74699 0.60467 0.09279 1.00000
  Th11 Th 0.08075 0.40307 0.24512 1.00000
  Th12 Th 0.58075 0.24512 0.40307 1.00000
  Co1 Co 0.04448 0.13423 0.86577 1.00000
  Co2 Co 0.54448 0.86577 0.13423 1.00000
  Bi1 Bi 0.59537 0.90016 0.70166 1.00000
  Bi2 Bi 0.09537 0.70166 0.90016 1.00000
  Bi3 Bi 0.04264 0.41399 0.58601 1.00000
  Bi4 Bi 0.54264 0.58601 0.41399 1.00000
  Bi5 Bi 0.09537 0.09984 0.29834 1.00000
  Bi6 Bi 0.59537 0.29834 0.09984 1.00000
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