Navigation

HEAS Data Platform · Materials Science Database

Ho2SiSe

Alexandria ALEX

Alex-ID: agm005671099 · Space group: C2/c (#15)

Basic Information

Formula
Ho2SiSe
Alex-ID
agm005671099
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
388.35
ų
Cell a
7.1411
Å
Cell b
7.0773
Å
Cell c
9.1269
Å
α angle
104.88
°
β angle
105.16
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SiSe
Ho
8.00 · 50.0%
Si
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.3000
eV/atom
Corrected total energy
-93.0820
eV
Raw total energy
-93.0820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Ho3SiSe2 HoSi

Computed at

2023-07-13 12:47:00.714338

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: agm005671099).

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 agm005671099
data_agm005671099
_cell_length_a     7.14112
_cell_length_b     7.07733
_cell_length_c     9.12685
_cell_angle_alpha  104.88383
_cell_angle_beta   105.16048
_cell_angle_gamma  109.54197
_cell_volume       388.34582
_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 0.17217 0.43160 0.37467 1.00000
  Ho2 Ho 0.56689 0.30787 0.12462 1.00000
  Ho3 Ho 0.05773 0.81675 0.12462 1.00000
  Ho4 Ho 0.29750 0.05693 0.62533 1.00000
  Ho5 Ho 0.70250 0.94307 0.37467 1.00000
  Ho6 Ho 0.94227 0.18325 0.87538 1.00000
  Ho7 Ho 0.43311 0.69213 0.87538 1.00000
  Ho8 Ho 0.82783 0.56840 0.62533 1.00000
  Si1 Si 0.19037 0.94037 0.88075 1.00000
  Si2 Si 0.93456 0.68456 0.36912 1.00000
  Si3 Si 0.06544 0.31544 0.63088 1.00000
  Si4 Si 0.80963 0.05963 0.11925 1.00000
  Se1 Se 0.55992 0.80992 0.61984 1.00000
  Se2 Se 0.68480 0.43480 0.86959 1.00000
  Se3 Se 0.31520 0.56520 0.13041 1.00000
  Se4 Se 0.44008 0.19008 0.38016 1.00000
Get direct link