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Nb4CoP

Alexandria ALEX

Alex-ID: agm014704342 · Space group: I422 (#97)

Basic Information

Formula
Nb4CoP
Alex-ID
agm014704342
Elements
3
Sites
6
Space group
I422 (#97)
Crystal system
tetragonal
Volume
94.57
ų
Cell a
5.0158
Å
Cell b
5.0158
Å
Cell c
5.0158
Å
α angle
104.41
°
β angle
104.41
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4CoP
Nb
4.00 · 66.7%
Co
1.00 · 16.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-56.0682
eV
Raw total energy
-56.0682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1014
eV
DOS at Fermi level
5.1460
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC4_682_spg8

Decomposition

Nb4CoP

Computed at

2025-04-14 12:27:55

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: agm014704342).

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 agm014704342
data_agm014704342
_cell_length_a     5.01582
_cell_length_b     5.01582
_cell_length_c     5.01582
_cell_angle_alpha  104.40880
_cell_angle_beta   104.40880
_cell_angle_gamma  120.15379
_cell_volume       94.56909
_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 0.08951 0.58951 0.17901 1.00000
  Nb2 Nb 0.41049 0.91049 0.82099 1.00000
  Nb3 Nb 0.58951 0.41049 0.50000 1.00000
  Nb4 Nb 0.91049 0.08951 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
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