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Ho5Pa3S8

Alexandria ALEX

Alex-ID: agm009290167 · Space group: R-3m (#166)

Basic Information

Formula
Ho5Pa3S8
Alex-ID
agm009290167
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
332.55
ų
Cell a
7.8425
Å
Cell b
7.8425
Å
Cell c
7.8425
Å
α angle
58.91
°
β angle
58.91
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Pa3S8
Ho
5.00 · 31.3%
Pa
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-2.1423
eV/atom
Corrected total energy
-118.6857
eV
Raw total energy
-113.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3256
Total magnetisation
1.8226
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Ho4PaS5 HoPa2S3

Computed at

2024-06-01 21:36:22.076777

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: agm009290167).

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 agm009290167
data_agm009290167
_cell_length_a     7.84247
_cell_length_b     7.84247
_cell_length_c     7.84247
_cell_angle_alpha  58.90576
_cell_angle_beta   58.90576
_cell_angle_gamma  58.90576
_cell_volume       332.55180
_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 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  S1 S 0.24980 0.24980 0.74636 1.00000
  S2 S 0.74636 0.24980 0.24980 1.00000
  S3 S 0.24980 0.74636 0.24980 1.00000
  S4 S 0.74770 0.74770 0.74770 1.00000
  S5 S 0.75020 0.75020 0.25364 1.00000
  S6 S 0.25364 0.75020 0.75020 1.00000
  S7 S 0.75020 0.25364 0.75020 1.00000
  S8 S 0.25230 0.25230 0.25230 1.00000
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