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Th2NbCo4Si3

Alexandria ALEX

Alex-ID: agm033586448 · Space group: P-4m2 (#115)

Basic Information

Formula
Th2NbCo4Si3
Alex-ID
agm033586448
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
161.11
ų
Cell a
4.0755
Å
Cell b
4.0755
Å
Cell c
9.6999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NbCo4Si3
Th
2.00 · 20.0%
Nb
1.00 · 10.0%
Co
4.00 · 40.0%
Si
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.6897
eV/atom
Corrected total energy
-76.5760
eV
Raw total energy
-76.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8435
Total magnetisation
0.5342
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Th3Co3Si2 ThCo2Si Th(CoSi)2 NbCoSi

Computed at

2025-01-07 01:03:32

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: agm033586448).

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 agm033586448
data_agm033586448
_cell_length_a     4.07547
_cell_length_b     4.07547
_cell_length_c     9.69989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.10999
_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 0.74052 1.00000
  Th2 Th 0.00000 0.50000 0.25948 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.13903 1.00000
  Co4 Co 0.00000 0.50000 0.86097 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.37916 1.00000
  Si3 Si 0.00000 0.50000 0.62084 1.00000
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