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NbNiPH

Alexandria ALEX

Alex-ID: agm073033736 · Space group: Pnma (#62)

Basic Information

Formula
NbNiPH
Alex-ID
agm073033736
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
175.64
ų
Cell a
3.3555
Å
Cell b
6.2597
Å
Cell c
8.3620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNiPH
Nb
4.00 · 25.0%
Ni
4.00 · 25.0%
P
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.4756
eV/atom
Corrected total energy
-105.6223
eV
Raw total energy
-105.6223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
7.5575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_6_spg62

Decomposition

NbNiP H2

Computed at

2024-10-29 02:43:20

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: agm073033736).

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 agm073033736
data_agm073033736
_cell_length_a     3.35551
_cell_length_b     6.25966
_cell_length_c     8.36198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.63775
_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 0.25000 0.98454 0.82231 1.00000
  Nb2 Nb 0.75000 0.01546 0.17769 1.00000
  Nb3 Nb 0.75000 0.51546 0.32231 1.00000
  Nb4 Nb 0.25000 0.48454 0.67769 1.00000
  Ni1 Ni 0.25000 0.15398 0.44907 1.00000
  Ni2 Ni 0.75000 0.84602 0.55093 1.00000
  Ni3 Ni 0.75000 0.34602 0.94907 1.00000
  Ni4 Ni 0.25000 0.65398 0.05093 1.00000
  P1 P 0.75000 0.18368 0.64078 1.00000
  P2 P 0.25000 0.81632 0.35922 1.00000
  P3 P 0.25000 0.31632 0.14078 1.00000
  P4 P 0.75000 0.68368 0.85922 1.00000
  H1 H 0.75000 0.08016 0.94552 1.00000
  H2 H 0.25000 0.91984 0.05448 1.00000
  H3 H 0.25000 0.41984 0.44552 1.00000
  H4 H 0.75000 0.58016 0.55448 1.00000
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