Navigation

HEAS Data Platform · Materials Science Database

HoPaSe2

Alexandria ALEX

Alex-ID: agm005678096 · Space group: P-3m1 (#164)

Basic Information

Formula
HoPaSe2
Alex-ID
agm005678096
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
283.90
ų
Cell a
3.9865
Å
Cell b
3.9866
Å
Cell c
20.6271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPaSe2
Ho
3.00 · 25.0%
Pa
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-1.4591
eV/atom
Corrected total energy
-80.6840
eV
Raw total energy
-80.6840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
13.2633
Total magnetisation
0.7957
μB

Additional Information

Prototype ID

ABC2_253_spg164

Decomposition

Ho5Se6 PaSe Pa

Computed at

2023-07-13 11:44:40.445586

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: agm005678096).

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 agm005678096
data_agm005678096
_cell_length_a     3.98655
_cell_length_b     3.98655
_cell_length_c     20.62707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.89807
_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 0.33333 0.66667 0.66617 1.00000
  Ho2 Ho 0.66667 0.33333 0.33383 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.66667 0.33333 0.83263 1.00000
  Pa2 Pa 0.33333 0.66667 0.16737 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.91640 1.00000
  Se2 Se 0.66667 0.33333 0.08360 1.00000
  Se3 Se 0.33333 0.66667 0.41773 1.00000
  Se4 Se 0.66667 0.33333 0.58227 1.00000
  Se5 Se 1.00000 1.00000 0.74611 1.00000
  Se6 Se 0.00000 0.00000 0.25389 1.00000
Get direct link