Navigation

HEAS Data Platform · Materials Science Database

Hf(Ni2P)2

Alexandria ALEX

Alex-ID: agm003461817 · Space group: R-3m (#166)

Basic Information

Formula
Hf(Ni2P)2
Alex-ID
agm003461817
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
87.60
ų
Cell a
3.8128
Å
Cell b
3.8128
Å
Cell c
7.2979
Å
α angle
74.86
°
β angle
74.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ni2P)2
Hf
1.00 · 14.3%
Ni
4.00 · 57.1%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.6566
eV/atom
Corrected total energy
-48.5052
eV
Raw total energy
-48.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.1084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Hf(Ni2P)2

Computed at

2022-02-18 20:24:01.194777

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: agm003461817).

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 agm003461817
data_agm003461817
_cell_length_a     3.81275
_cell_length_b     3.81275
_cell_length_c     7.29789
_cell_angle_alpha  74.85737
_cell_angle_beta   74.85737
_cell_angle_gamma  60.00000
_cell_volume       87.59743
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.41902 0.41902 0.74295 1.00000
  Ni2 Ni 0.13931 0.13931 0.58206 1.00000
  Ni3 Ni 0.58098 0.58098 0.25705 1.00000
  Ni4 Ni 0.86069 0.86069 0.41794 1.00000
  P1 P 0.24911 0.24911 0.25268 1.00000
  P2 P 0.75089 0.75089 0.74732 1.00000
Get direct link