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NbCrCo

Alexandria ALEX

Alex-ID: agm005697735 · Space group: Imma (#74)

Basic Information

Formula
NbCrCo
Alex-ID
agm005697735
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
80.00
ų
Cell a
4.8433
Å
Cell b
4.8433
Å
Cell c
4.8433
Å
α angle
89.65
°
β angle
121.78
°
γ angle
118.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCrCo
Nb
2.00 · 33.3%
Cr
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.1057
eV/atom
Corrected total energy
-54.2677
eV
Raw total energy
-54.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.6438
Total magnetisation
-0.0044
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

NbCr2 Nb2CrCo3

Computed at

2023-06-17 06:12:37.478767

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: agm005697735).

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 agm005697735
data_agm005697735
_cell_length_a     4.84333
_cell_length_b     4.84333
_cell_length_c     4.84333
_cell_angle_alpha  89.64504
_cell_angle_beta   121.78370
_cell_angle_gamma  118.65152
_cell_volume       79.99602
_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 0.25000 0.12771 0.87771 1.00000
  Nb2 Nb 0.75000 0.87229 0.12229 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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