Navigation

HEAS Data Platform · Materials Science Database

Hf3Nb5P2

Alexandria ALEX

Alex-ID: agm003344896 · Space group: Ibam (#72)

Basic Information

Formula
Hf3Nb5P2
Alex-ID
agm003344896
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
377.98
ų
Cell a
5.6274
Å
Cell b
8.8230
Å
Cell c
8.8230
Å
α angle
69.42
°
β angle
71.40
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Nb5P2
Hf
6.00 · 30.0%
Nb
10.00 · 50.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4028
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-186.6076
eV
Raw total energy
-186.6076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
19.0113
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

HfNb17 HfNbP Hf3P

Computed at

2022-02-02 12:05:32.030144

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: agm003344896).

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 agm003344896
data_agm003344896
_cell_length_a     5.62739
_cell_length_b     8.82299
_cell_length_c     8.82299
_cell_angle_alpha  69.41611
_cell_angle_beta   71.40333
_cell_angle_gamma  71.40330
_cell_volume       377.98234
_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 0.25000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.00000 0.00000 1.00000
  Hf3 Hf 0.31844 0.39187 0.97125 1.00000
  Hf4 Hf 0.68156 0.60813 0.02875 1.00000
  Hf5 Hf 0.81844 0.97125 0.39187 1.00000
  Hf6 Hf 0.18156 0.02875 0.60813 1.00000
  Nb1 Nb 0.25000 0.50000 0.50000 1.00000
  Nb2 Nb 0.75000 0.50000 0.50000 1.00000
  Nb3 Nb 0.55943 0.69057 0.69057 1.00000
  Nb4 Nb 0.94057 0.30943 0.30943 1.00000
  Nb5 Nb 0.44057 0.30943 0.30943 1.00000
  Nb6 Nb 0.05943 0.69057 0.69057 1.00000
  Nb7 Nb 0.05230 0.67301 0.22240 1.00000
  Nb8 Nb 0.94770 0.32699 0.77760 1.00000
  Nb9 Nb 0.55230 0.22240 0.67301 1.00000
  Nb10 Nb 0.44770 0.77760 0.32699 1.00000
  P1 P 0.16962 0.73541 0.92536 1.00000
  P2 P 0.83038 0.26459 0.07464 1.00000
  P3 P 0.66962 0.92536 0.73541 1.00000
  P4 P 0.33038 0.07464 0.26459 1.00000
Get direct link