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CrNiP

Alexandria ALEX

Alex-ID: agm005671678 · Space group: P2_1/m (#11)

Basic Information

Formula
CrNiP
Alex-ID
agm005671678
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
211.81
ų
Cell a
3.5256
Å
Cell b
5.8999
Å
Cell c
10.1830
Å
α angle
89.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNiP
Cr
6.00 · 33.3%
Ni
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.5133
eV/atom
Corrected total energy
-134.1424
eV
Raw total energy
-134.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
11.8660
Total magnetisation
15.8437
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

CrNiP

Computed at

2023-06-18 06:14:08.998620

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: agm005671678).

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 agm005671678
data_agm005671678
_cell_length_a     3.52559
_cell_length_b     5.89992
_cell_length_c     10.18301
_cell_angle_alpha  89.84319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.81313
_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
  Cr1 Cr 0.75000 0.53443 0.38495 1.00000
  Cr2 Cr 0.25000 0.96692 0.71565 1.00000
  Cr3 Cr 0.75000 0.03308 0.28435 1.00000
  Cr4 Cr 0.75000 0.64840 0.08338 1.00000
  Cr5 Cr 0.25000 0.46557 0.61505 1.00000
  Cr6 Cr 0.25000 0.35160 0.91662 1.00000
  Ni1 Ni 0.25000 0.99394 0.08891 1.00000
  Ni2 Ni 0.25000 0.85853 0.45851 1.00000
  Ni3 Ni 0.75000 0.62916 0.79312 1.00000
  Ni4 Ni 0.75000 0.14147 0.54149 1.00000
  Ni5 Ni 0.25000 0.37084 0.20688 1.00000
  Ni6 Ni 0.75000 0.00606 0.91109 1.00000
  P1 P 0.25000 0.75199 0.91754 1.00000
  P2 P 0.75000 0.26128 0.74922 1.00000
  P3 P 0.75000 0.75454 0.58496 1.00000
  P4 P 0.75000 0.24801 0.08246 1.00000
  P5 P 0.25000 0.24546 0.41504 1.00000
  P6 P 0.25000 0.73872 0.25078 1.00000
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