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Ho4P2S

Alexandria ALEX

Alex-ID: agm005990604 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ho4P2S
Alex-ID
agm005990604
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
331.82
ų
Cell a
7.5560
Å
Cell b
7.5560
Å
Cell c
7.5560
Å
α angle
107.57
°
β angle
110.43
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4P2S
Ho
8.00 · 57.1%
P
4.00 · 28.6%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2705
eV/atom
Formation energy
-1.3773
eV/atom
Corrected total energy
-85.8042
eV
Raw total energy
-84.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4666
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C4_139_spg141

Decomposition

Ho3P2S Ho

Computed at

2023-10-14 13:57:03

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: agm005990604).

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 agm005990604
data_agm005990604
_cell_length_a     7.55604
_cell_length_b     7.55604
_cell_length_c     7.55604
_cell_angle_alpha  107.56768
_cell_angle_beta   110.43129
_cell_angle_gamma  110.43128
_cell_volume       331.82055
_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 0.80213 0.13232 0.33019 1.00000
  Ho2 Ho 0.80213 0.66981 0.47195 1.00000
  Ho3 Ho 0.19787 0.52805 0.33019 1.00000
  Ho4 Ho 0.19787 0.66981 0.86768 1.00000
  Ho5 Ho 0.30213 0.08019 0.38232 1.00000
  Ho6 Ho 0.30213 0.22195 0.91981 1.00000
  Ho7 Ho 0.69787 0.08019 0.77805 1.00000
  Ho8 Ho 0.69787 0.61768 0.91981 1.00000
  P1 P 0.75000 0.37500 0.12500 1.00000
  P2 P 0.25000 0.87500 0.62500 1.00000
  P3 P 0.25000 0.37500 0.62500 1.00000
  P4 P 0.75000 0.37500 0.62500 1.00000
  S1 S 0.50000 0.75000 0.25000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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