Navigation

HEAS Data Platform · Materials Science Database

NbCr2P

Alexandria ALEX

Alex-ID: agm005773329 · Space group: Cmcm (#63)

Basic Information

Formula
NbCr2P
Alex-ID
agm005773329
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
105.30
ų
Cell a
3.2177
Å
Cell b
4.9012
Å
Cell c
7.0689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCr2P
Nb
2.00 · 25.0%
Cr
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.4836
eV/atom
Corrected total energy
-73.3215
eV
Raw total energy
-73.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.0636
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

NbCrP Cr

Computed at

2023-07-13 07:47:46.401460

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: agm005773329).

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 agm005773329
data_agm005773329
_cell_length_a     3.21771
_cell_length_b     4.90118
_cell_length_c     7.06887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.16289
_cell_volume       105.30282
_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 0.94569 0.89138 0.25000 1.00000
  Nb2 Nb 0.05431 0.10862 0.75000 1.00000
  Cr1 Cr 0.35732 0.71468 0.54836 1.00000
  Cr2 Cr 0.64268 0.28532 0.45164 1.00000
  Cr3 Cr 0.35732 0.71468 0.95164 1.00000
  Cr4 Cr 0.64268 0.28532 0.04836 1.00000
  P1 P 0.77135 0.54279 0.75000 1.00000
  P2 P 0.22865 0.45721 0.25000 1.00000
Get direct link