Navigation

HEAS Data Platform · Materials Science Database

Ho8PS7

Alexandria ALEX

Alex-ID: agm045656298 · Space group: Fm-3m (#225)

Basic Information

Formula
Ho8PS7
Alex-ID
agm045656298
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
335.56
ų
Cell a
7.8000
Å
Cell b
7.8000
Å
Cell c
7.8000
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8PS7
Ho
8.00 · 50.0%
P
1.00 · 6.3%
S
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.2408
eV/atom
Corrected total energy
-106.7827
eV
Raw total energy
-102.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Ho6PS5 HoS

Computed at

2025-01-03 08:40:32

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: agm045656298).

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 agm045656298
data_agm045656298
_cell_length_a     7.80003
_cell_length_b     7.80003
_cell_length_c     7.80003
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       335.56231
_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
  Ho1 Ho 0.24477 0.75523 0.24477 1.00000
  Ho2 Ho 0.24477 0.24477 0.75523 1.00000
  Ho3 Ho 0.75000 0.75000 0.75000 1.00000
  Ho4 Ho 0.24477 0.75523 0.75523 1.00000
  Ho5 Ho 0.75523 0.24477 0.24477 1.00000
  Ho6 Ho 0.25000 0.25000 0.25000 1.00000
  Ho7 Ho 0.75523 0.75523 0.24477 1.00000
  Ho8 Ho 0.75523 0.24477 0.75523 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.50000 0.00000 1.00000
  S7 S 0.00000 0.50000 0.50000 1.00000
Get direct link