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HEAS Data Platform · Materials Science Database

Nb2(Co7P2)3

Alexandria ALEX

Alex-ID: agm005586355 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Nb2(Co7P2)3
Alex-ID
agm005586355
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
331.39
ų
Cell a
7.7675
Å
Cell b
7.7675
Å
Cell c
7.7675
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(Co7P2)3
Nb
2.00 · 6.9%
Co
21.00 · 72.4%
P
6.00 · 20.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.3593
eV/atom
Corrected total energy
-212.6180
eV
Raw total energy
-212.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2748
Total magnetisation
16.6398
μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Co2P NbCoP Co

Computed at

2023-06-09 00:33:21.366725

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: agm005586355).

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 agm005586355
data_agm005586355
_cell_length_a     7.76754
_cell_length_b     7.76754
_cell_length_c     7.76754
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  59.99999
_cell_volume       331.38696
_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 0.75000 0.75000 0.75000 1.00000
  Nb2 Nb 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.62051 0.62051 0.13848 1.00000
  Co3 Co 0.62051 0.62051 0.62051 1.00000
  Co4 Co 0.62051 0.13848 0.62051 1.00000
  Co5 Co 0.13848 0.62051 0.62051 1.00000
  Co6 Co 0.37949 0.37949 0.86152 1.00000
  Co7 Co 0.37949 0.37949 0.37949 1.00000
  Co8 Co 0.37949 0.86152 0.37949 1.00000
  Co9 Co 0.86152 0.37949 0.37949 1.00000
  Co10 Co 0.65527 1.00000 0.34473 1.00000
  Co11 Co 0.00000 0.65527 0.34473 1.00000
  Co12 Co 1.00000 1.00000 0.34473 1.00000
  Co13 Co 0.00000 0.65527 1.00000 1.00000
  Co14 Co 0.65527 1.00000 1.00000 1.00000
  Co15 Co 0.00000 0.00000 0.65527 1.00000
  Co16 Co 1.00000 0.34473 0.00000 1.00000
  Co17 Co 1.00000 0.34473 0.65527 1.00000
  Co18 Co 0.65527 0.34473 1.00000 1.00000
  Co19 Co 0.34473 0.00000 0.65527 1.00000
  Co20 Co 0.34473 0.00000 0.00000 1.00000
  Co21 Co 0.34473 0.65527 0.00000 1.00000
  P1 P 0.27189 0.72811 0.27189 1.00000
  P2 P 0.72811 0.27189 0.27189 1.00000
  P3 P 0.72811 0.72811 0.27189 1.00000
  P4 P 0.72811 0.27189 0.72811 1.00000
  P5 P 0.27189 0.72811 0.72811 1.00000
  P6 P 0.27189 0.27189 0.72811 1.00000
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