Navigation

HEAS Data Platform · Materials Science Database

Hf4P3S

Alexandria ALEX

Alex-ID: agm006038583 · Space group: R-3m (#166)

Basic Information

Formula
Hf4P3S
Alex-ID
agm006038583
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.58
ų
Cell a
3.6953
Å
Cell b
3.6953
Å
Cell c
12.3277
Å
α angle
81.38
°
β angle
81.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4P3S
P
3.00 · 37.5%
S
1.00 · 12.5%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-1.3093
eV/atom
Corrected total energy
-70.6450
eV
Raw total energy
-69.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

HfP HfS

Computed at

2023-10-03 09:58:20.151760

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: agm006038583).

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 agm006038583
data_agm006038583
_cell_length_a     3.69526
_cell_length_b     3.69526
_cell_length_c     12.32769
_cell_angle_alpha  81.38024
_cell_angle_beta   81.38024
_cell_angle_gamma  60.00000
_cell_volume       143.58145
_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 0.75031 0.75031 0.74906 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.24969 0.24969 0.25094 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.62075 0.62075 0.13775 1.00000
  Hf2 Hf 0.87699 0.87699 0.36903 1.00000
  Hf3 Hf 0.37925 0.37925 0.86225 1.00000
  Hf4 Hf 0.12301 0.12301 0.63097 1.00000
Get direct link