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HfNbP

Alexandria ALEX

Alex-ID: agm005671941 · Space group: Pmma (#51)

Basic Information

Formula
HfNbP
Alex-ID
agm005671941
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
308.26
ų
Cell a
3.5278
Å
Cell b
7.1164
Å
Cell c
12.2785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbP
Hf
6.00 · 33.3%
Nb
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.9123
eV/atom
Corrected total energy
-169.0203
eV
Raw total energy
-169.0203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.7549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

HfNbP

Computed at

2023-06-18 06:17:59.528209

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: agm005671941).

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 agm005671941
data_agm005671941
_cell_length_a     3.52783
_cell_length_b     7.11637
_cell_length_c     12.27854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.25704
_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 0.20734 0.94733 1.00000
  Hf2 Hf 0.00000 0.79266 0.05267 1.00000
  Hf3 Hf 0.00000 0.20734 0.55267 1.00000
  Hf4 Hf 0.00000 0.79266 0.44733 1.00000
  Hf5 Hf 0.00000 0.18263 0.25000 1.00000
  Hf6 Hf 0.00000 0.81737 0.75000 1.00000
  Nb1 Nb 0.50000 0.44814 0.11282 1.00000
  Nb2 Nb 0.50000 0.55186 0.88718 1.00000
  Nb3 Nb 0.50000 0.44814 0.38718 1.00000
  Nb4 Nb 0.50000 0.55186 0.61282 1.00000
  Nb5 Nb 0.50000 0.82347 0.25000 1.00000
  Nb6 Nb 0.50000 0.17653 0.75000 1.00000
  P1 P 0.50000 0.08088 0.10170 1.00000
  P2 P 0.50000 0.91912 0.89830 1.00000
  P3 P 0.50000 0.08088 0.39830 1.00000
  P4 P 0.50000 0.91912 0.60170 1.00000
  P5 P 0.00000 0.56819 0.25000 1.00000
  P6 P 0.00000 0.43181 0.75000 1.00000
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