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Ho2InSe

Alexandria ALEX

Alex-ID: agm005647722 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ho2InSe
Alex-ID
agm005647722
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.99
ų
Cell a
4.1861
Å
Cell b
4.3043
Å
Cell c
11.6331
Å
α angle
100.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2InSe
Ho
4.00 · 50.0%
In
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.0762
eV/atom
Corrected total energy
-39.4441
eV
Raw total energy
-39.4441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
3.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Ho5In3Se Ho5Se6 HoIn

Computed at

2023-07-13 11:49:22.448286

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: agm005647722).

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 agm005647722
data_agm005647722
_cell_length_a     4.18610
_cell_length_b     4.30430
_cell_length_c     11.63307
_cell_angle_alpha  100.66129
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.98926
_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 0.68255 0.36509 1.00000
  Ho2 Ho 0.25000 0.31745 0.63491 1.00000
  Ho3 Ho 0.75000 0.93009 0.86017 1.00000
  Ho4 Ho 0.25000 0.06991 0.13983 1.00000
  In1 In 0.25000 0.45487 0.90974 1.00000
  In2 In 0.75000 0.54513 0.09026 1.00000
  Se1 Se 0.25000 0.19332 0.38664 1.00000
  Se2 Se 0.75000 0.80668 0.61336 1.00000
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