Navigation

HEAS Data Platform · Materials Science Database

ThCo3SiB

Alexandria ALEX

Alex-ID: agm005043623 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThCo3SiB
Alex-ID
agm005043623
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
165.46
ų
Cell a
5.6899
Å
Cell b
5.2974
Å
Cell c
6.0952
Å
α angle
115.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCo3SiB
Th
2.00 · 16.7%
Co
6.00 · 50.0%
Si
2.00 · 16.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.4961
eV/atom
Corrected total energy
-87.7419
eV
Raw total energy
-87.7419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
9.3158
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

Th2Co7B3 Th3Co29(Si2B5)2 ThCo3B2 Th(CoSi)2

Computed at

2022-07-05 11:31:58.927338

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: agm005043623).

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 agm005043623
data_agm005043623
_cell_length_a     5.68991
_cell_length_b     5.29740
_cell_length_c     6.09516
_cell_angle_alpha  115.75717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.46475
_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 0.75000 0.27086 0.54172 1.00000
  Th2 Th 0.25000 0.72914 0.45828 1.00000
  Co1 Co 0.25000 0.17900 0.35800 1.00000
  Co2 Co 0.00000 0.24603 1.00000 1.00000
  Co3 Co 0.50000 0.75397 0.00000 1.00000
  Co4 Co 0.50000 0.24603 1.00000 1.00000
  Co5 Co 0.00000 0.75397 0.00000 1.00000
  Co6 Co 0.75000 0.82100 0.64200 1.00000
  Si1 Si 0.25000 0.38428 0.76856 1.00000
  Si2 Si 0.75000 0.61572 0.23144 1.00000
  B1 B 0.25000 0.99718 0.99436 1.00000
  B2 B 0.75000 0.00282 0.00564 1.00000
Get direct link