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Nb3(CoSb)4

Alexandria ALEX

Alex-ID: agm009974733 · Space group: Immm (#71)

Basic Information

Formula
Nb3(CoSb)4
Alex-ID
agm009974733
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.53
ų
Cell a
7.6828
Å
Cell b
7.6828
Å
Cell c
7.6828
Å
α angle
149.39
°
β angle
125.75
°
γ angle
63.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3(CoSb)4
Nb
3.00 · 27.3%
Co
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-75.3018
eV
Raw total energy
-75.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.4664
Total magnetisation
2.2421
μB

Additional Information

Prototype ID

A3B4C4_380_spg71

Decomposition

NbCo3 CoSb Nb5Sb4

Computed at

2024-03-24 21:36:47.770476

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: agm009974733).

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 agm009974733
data_agm009974733
_cell_length_a     7.68283
_cell_length_b     7.68283
_cell_length_c     7.68283
_cell_angle_alpha  149.39266
_cell_angle_beta   125.75452
_cell_angle_gamma  63.57727
_cell_volume       185.52661
_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
  Nb1 Nb 0.88143 0.38143 0.50000 1.00000
  Nb2 Nb 0.11857 0.61857 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.88173 0.18131 0.70042 1.00000
  Co2 Co 0.51911 0.81869 0.70042 1.00000
  Co3 Co 0.11827 0.81869 0.29958 1.00000
  Co4 Co 0.48089 0.18131 0.29958 1.00000
  Sb1 Sb 0.28410 0.28410 0.00000 1.00000
  Sb2 Sb 0.71590 0.71590 0.00000 1.00000
  Sb3 Sb 0.21554 0.00000 0.21554 1.00000
  Sb4 Sb 0.78446 0.00000 0.78446 1.00000
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