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Hf4PS5

Alexandria ALEX

Alex-ID: agm006110105 · Space group: C2/m (#12)

Basic Information

Formula
Hf4PS5
Alex-ID
agm006110105
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.20
ų
Cell a
3.6289
Å
Cell b
7.3397
Å
Cell c
8.1249
Å
α angle
101.85
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4PS5
Hf
4.00 · 40.0%
P
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-1.8185
eV/atom
Corrected total energy
-84.0459
eV
Raw total energy
-80.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Hf2S3 HfP HfS2

Computed at

2023-10-17 21:16:51

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: agm006110105).

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 agm006110105
data_agm006110105
_cell_length_a     3.62887
_cell_length_b     7.33967
_cell_length_c     8.12494
_cell_angle_alpha  101.85496
_cell_angle_beta   102.90393
_cell_angle_gamma  90.00000
_cell_volume       206.20226
_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 0.66436 0.08552 0.32872 1.00000
  Hf2 Hf 0.00099 0.24210 0.00199 1.00000
  Hf3 Hf 0.33564 0.91448 0.67128 1.00000
  Hf4 Hf 0.99901 0.75790 0.99801 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.16488 0.32609 0.32975 1.00000
  S2 S 0.16933 0.83078 0.33865 1.00000
  S3 S 0.83067 0.16922 0.66135 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.83512 0.67391 0.67025 1.00000
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