Navigation

HEAS Data Platform · Materials Science Database

Ni12P4H

Alexandria ALEX

Alex-ID: agm073029124 · Space group: I-4 (#82)

Basic Information

Formula
Ni12P4H
Alex-ID
agm073029124
Elements
3
Sites
17
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
178.20
ų
Cell a
6.7362
Å
Cell b
6.7362
Å
Cell c
6.7362
Å
α angle
96.11
°
β angle
96.11
°
γ angle
141.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni12P4H
Ni
12.00 · 70.6%
P
4.00 · 23.5%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4291
eV/atom
Corrected total energy
-101.5806
eV
Raw total energy
-101.5806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_304_spg82

Decomposition

Ni12P4H

Computed at

2024-10-29 02:31:14

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: agm073029124).

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 agm073029124
data_agm073029124
_cell_length_a     6.73625
_cell_length_b     6.73625
_cell_length_c     6.73625
_cell_angle_alpha  96.10807
_cell_angle_beta   96.10807
_cell_angle_gamma  141.92383
_cell_volume       178.19863
_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 0.00846 0.34169 0.39806 1.00000
  Ni2 Ni 0.38960 0.99154 0.33324 1.00000
  Ni3 Ni 0.94364 0.61040 0.60194 1.00000
  Ni4 Ni 0.65831 0.05636 0.66676 1.00000
  Ni5 Ni 0.82877 0.63338 0.96329 1.00000
  Ni6 Ni 0.13452 0.17123 0.80461 1.00000
  Ni7 Ni 0.67009 0.86548 0.03671 1.00000
  Ni8 Ni 0.36662 0.32991 0.19539 1.00000
  Ni9 Ni 0.41697 0.02544 0.94691 1.00000
  Ni10 Ni 0.52994 0.58303 0.60847 1.00000
  Ni11 Ni 0.07853 0.47006 0.05309 1.00000
  Ni12 Ni 0.97456 0.92147 0.39153 1.00000
  P1 P 0.53027 0.76878 0.33702 1.00000
  P2 P 0.80675 0.46973 0.23851 1.00000
  P3 P 0.43175 0.19325 0.66298 1.00000
  P4 P 0.23122 0.56825 0.76149 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
Get direct link