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Hf2GaP

Alexandria ALEX

Alex-ID: agm002877333 · Space group: I-42d (#122)

Basic Information

Formula
Hf2GaP
Alex-ID
agm002877333
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.73
ų
Cell a
5.6971
Å
Cell b
5.6971
Å
Cell c
7.5884
Å
α angle
67.95
°
β angle
67.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2GaP
P
2.00 · 25.0%
Hf
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0691
eV/atom
Formation energy
0.1606
eV/atom
Corrected total energy
-55.4073
eV
Raw total energy
-55.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
0.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HfGa HfP

Computed at

2017-01-26 05:28:25

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: agm002877333).

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 agm002877333
data_agm002877333
_cell_length_a     5.69713
_cell_length_b     5.69713
_cell_length_c     7.58845
_cell_angle_alpha  67.95210
_cell_angle_beta   67.95210
_cell_angle_gamma  90.00000
_cell_volume       208.72796
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.60915 0.12500 0.25000 1.00000
  Hf2 Hf 0.14085 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.39085 0.75000 1.00000
  Hf4 Hf 0.87500 0.85915 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
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