Navigation

HEAS Data Platform · Materials Science Database

HfTaP

Alexandria ALEX

Alex-ID: agm005671904 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfTaP
Alex-ID
agm005671904
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
305.77
ų
Cell a
3.5125
Å
Cell b
7.0844
Å
Cell c
12.2880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaP
Hf
6.00 · 33.3%
Ta
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.8550
eV/atom
Corrected total energy
-178.6854
eV
Raw total energy
-178.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

HfTaP

Computed at

2023-06-18 06:08:49.010797

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: agm005671904).

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 agm005671904
data_agm005671904
_cell_length_a     3.51251
_cell_length_b     7.08440
_cell_length_c     12.28798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.77462
_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 0.20842 0.94806 1.00000
  Hf2 Hf 0.00000 0.79158 0.05194 1.00000
  Hf3 Hf 0.00000 0.20842 0.55194 1.00000
  Hf4 Hf 0.00000 0.79158 0.44806 1.00000
  Hf5 Hf 0.00000 0.18379 0.25000 1.00000
  Hf6 Hf 0.00000 0.81621 0.75000 1.00000
  Ta1 Ta 0.50000 0.45009 0.11302 1.00000
  Ta2 Ta 0.50000 0.54991 0.88698 1.00000
  Ta3 Ta 0.50000 0.45009 0.38698 1.00000
  Ta4 Ta 0.50000 0.54991 0.61302 1.00000
  Ta5 Ta 0.50000 0.82472 0.25000 1.00000
  Ta6 Ta 0.50000 0.17528 0.75000 1.00000
  P1 P 0.50000 0.08146 0.10220 1.00000
  P2 P 0.50000 0.91854 0.89780 1.00000
  P3 P 0.50000 0.08146 0.39780 1.00000
  P4 P 0.50000 0.91854 0.60220 1.00000
  P5 P 0.00000 0.56954 0.25000 1.00000
  P6 P 0.00000 0.43046 0.75000 1.00000
Get direct link