Navigation

HEAS Data Platform · Materials Science Database

HoCuSe2

Alexandria ALEX

Alex-ID: agm005707566 · Space group: Pnma (#62)

Basic Information

Formula
HoCuSe2
Alex-ID
agm005707566
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
375.67
ų
Cell a
4.1073
Å
Cell b
6.5455
Å
Cell c
13.9738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCuSe2
Ho
4.00 · 25.0%
Cu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.1930
eV/atom
Corrected total energy
-81.9666
eV
Raw total energy
-81.9666
eV

Electronic Structure

Indirect band gap
1.2376
eV
Direct band gap
1.2682
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7759_spg62

Decomposition

Cu3Se2 Ho2Se3 Cu

Computed at

2023-07-11 23:58:15.835474

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: agm005707566).

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 agm005707566
data_agm005707566
_cell_length_a     4.10727
_cell_length_b     6.54551
_cell_length_c     13.97381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.67456
_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 0.75000 0.48662 0.12990 1.00000
  Ho2 Ho 0.25000 0.51338 0.87010 1.00000
  Ho3 Ho 0.25000 0.98662 0.37010 1.00000
  Ho4 Ho 0.75000 0.01338 0.62990 1.00000
  Cu1 Cu 0.25000 0.36521 0.54465 1.00000
  Cu2 Cu 0.75000 0.86521 0.95535 1.00000
  Cu3 Cu 0.75000 0.63479 0.45535 1.00000
  Cu4 Cu 0.25000 0.13479 0.04465 1.00000
  Se1 Se 0.25000 0.25722 0.20819 1.00000
  Se2 Se 0.75000 0.74278 0.79181 1.00000
  Se3 Se 0.75000 0.75722 0.29181 1.00000
  Se4 Se 0.25000 0.24278 0.70819 1.00000
  Se5 Se 0.25000 0.75007 0.04485 1.00000
  Se6 Se 0.25000 0.74993 0.54485 1.00000
  Se7 Se 0.75000 0.25007 0.45515 1.00000
  Se8 Se 0.75000 0.24993 0.95515 1.00000
Get direct link