Navigation

HEAS Data Platform · Materials Science Database

Ho6As2PSe3

Alexandria ALEX

Alex-ID: agm050160147 · Space group: C2/m (#12)

Basic Information

Formula
Ho6As2PSe3
Alex-ID
agm050160147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.17
ų
Cell a
7.0192
Å
Cell b
7.0192
Å
Cell c
7.0751
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6As2PSe3
Ho
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.7159
eV/atom
Corrected total energy
-73.2429
eV
Raw total energy
-73.2429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho2AsSe Ho2PSe

Computed at

2024-12-09 10:17:14

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: agm050160147).

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 agm050160147
data_agm050160147
_cell_length_a     7.01922
_cell_length_b     7.01922
_cell_length_c     7.07508
_cell_angle_alpha  80.43537
_cell_angle_beta   99.56463
_cell_angle_gamma  60.13158
_cell_volume       285.17328
_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 0.40425 0.92217 0.23359 1.00000
  Ho2 Ho 0.24756 0.75244 0.76614 1.00000
  Ho3 Ho 0.59575 0.07783 0.76641 1.00000
  Ho4 Ho 0.07783 0.59575 0.23359 1.00000
  Ho5 Ho 0.75244 0.24756 0.23386 1.00000
  Ho6 Ho 0.92217 0.40425 0.76641 1.00000
  As1 As 0.33365 0.33365 0.00000 1.00000
  As2 As 0.66635 0.66635 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16828 0.16828 0.50000 1.00000
  Se2 Se 0.83172 0.83172 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
Get direct link