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Ho4AsPS2

Alexandria ALEX

Alex-ID: agm047599059 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ho4AsPS2
Alex-ID
agm047599059
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.56
ų
Cell a
6.8663
Å
Cell b
6.8663
Å
Cell c
6.8663
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4AsPS2
Ho
4.00 · 50.0%
As
1.00 · 12.5%
P
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.9836
eV/atom
Corrected total energy
-52.4974
eV
Raw total energy
-51.1705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.2226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

Ho2PS Ho3PS2 Ho3As2S

Computed at

2025-02-06 09:35:56

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: agm047599059).

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 agm047599059
data_agm047599059
_cell_length_a     6.86631
_cell_length_b     6.86631
_cell_length_c     6.86631
_cell_angle_alpha  131.74324
_cell_angle_beta   131.74324
_cell_angle_gamma  70.63485
_cell_volume       176.55717
_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 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.25461 0.25461 0.00000 1.00000
  Ho4 Ho 0.74539 0.74539 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  S1 S 0.75000 0.25000 0.50000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
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