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HEAS Data Platform · Materials Science Database

Ni8As2P

Alexandria ALEX

Alex-ID: agm003530429 · Space group: C2/m (#12)

Basic Information

Formula
Ni8As2P
Alex-ID
agm003530429
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.02
ų
Cell a
3.8147
Å
Cell b
5.7060
Å
Cell c
6.7338
Å
α angle
112.37
°
β angle
106.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8As2P
Ni
8.00 · 72.7%
As
2.00 · 18.2%
P
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-64.0972
eV
Raw total energy
-64.0972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ni5As2 Ni3P

Computed at

2022-03-17 06:09:14.419465

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: agm003530429).

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 agm003530429
data_agm003530429
_cell_length_a     3.81470
_cell_length_b     5.70601
_cell_length_c     6.73376
_cell_angle_alpha  112.37268
_cell_angle_beta   106.45439
_cell_angle_gamma  90.00000
_cell_volume       129.02385
_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
  Ni1 Ni 0.41188 0.56861 0.82377 1.00000
  Ni2 Ni 0.66426 0.94003 0.32852 1.00000
  Ni3 Ni 0.80861 0.71855 0.61722 1.00000
  Ni4 Ni 0.97341 0.18725 0.94683 1.00000
  Ni5 Ni 0.19139 0.28145 0.38278 1.00000
  Ni6 Ni 0.33574 0.05997 0.67148 1.00000
  Ni7 Ni 0.58812 0.43139 0.17623 1.00000
  Ni8 Ni 0.02659 0.81275 0.05317 1.00000
  As1 As 0.82421 0.32463 0.64842 1.00000
  As2 As 0.17579 0.67537 0.35158 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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