Navigation

HEAS Data Platform · Materials Science Database

Ho2SeI3

Alexandria ALEX

Alex-ID: agm003428645 · Space group: C2/m (#12)

Basic Information

Formula
Ho2SeI3
Alex-ID
agm003428645
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
490.10
ų
Cell a
4.1902
Å
Cell b
10.9784
Å
Cell c
11.0799
Å
α angle
84.05
°
β angle
79.10
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SeI3
Ho
4.00 · 33.3%
Se
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-1.3764
eV/atom
Corrected total energy
-51.1129
eV
Raw total energy
-51.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1471
eV
DOS at Fermi level
5.9150
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB2C3_463_spg12

Decomposition

Ho5Se6 Ho2SeI2 HoI3

Computed at

2022-02-14 14:20:00.777863

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: agm003428645).

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 agm003428645
data_agm003428645
_cell_length_a     4.19025
_cell_length_b     10.97835
_cell_length_c     11.07989
_cell_angle_alpha  84.05159
_cell_angle_beta   79.10017
_cell_angle_gamma  78.99811
_cell_volume       490.09564
_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 0.86816 0.43515 0.82853 1.00000
  Ho2 Ho 0.13184 0.56485 0.17147 1.00000
  Ho3 Ho 0.57710 0.31089 0.53490 1.00000
  Ho4 Ho 0.42290 0.68911 0.46510 1.00000
  Se1 Se 0.39830 0.52307 0.68033 1.00000
  Se2 Se 0.60170 0.47693 0.31967 1.00000
  I1 I 0.04476 0.18442 0.72606 1.00000
  I2 I 0.95524 0.81558 0.27394 1.00000
  I3 I 0.67558 0.67294 0.97590 1.00000
  I4 I 0.32442 0.32706 0.02410 1.00000
  I5 I 0.78186 0.82172 0.61456 1.00000
  I6 I 0.21814 0.17828 0.38544 1.00000
Get direct link