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Ho5(InSe)2

Alexandria ALEX

Alex-ID: agm009889751 · Space group: Cmce (#64)

Basic Information

Formula
Ho5(InSe)2
Alex-ID
agm009889751
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
462.79
ų
Cell a
8.4606
Å
Cell b
8.4606
Å
Cell c
7.8845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(InSe)2
Ho
10.00 · 55.6%
In
4.00 · 22.2%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.9063
eV/atom
Corrected total energy
-87.1393
eV
Raw total energy
-87.1393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.9755
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

A2B2C5_1367_spg15

Decomposition

Ho5In3Se Ho7InSe5 Ho10In6Se

Computed at

2024-03-07 23:21:30.025683

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: agm009889751).

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 agm009889751
data_agm009889751
_cell_length_a     8.46059
_cell_length_b     8.46059
_cell_length_c     7.88447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.91665
_cell_volume       462.78605
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.81660 0.52551 0.15779 1.00000
  Ho4 Ho 0.47449 0.18340 0.84221 1.00000
  Ho5 Ho 0.97449 0.68340 0.65779 1.00000
  Ho6 Ho 0.31660 0.02551 0.34221 1.00000
  Ho7 Ho 0.18340 0.47449 0.84221 1.00000
  Ho8 Ho 0.52551 0.81660 0.15779 1.00000
  Ho9 Ho 0.02551 0.31660 0.34221 1.00000
  Ho10 Ho 0.68340 0.97449 0.65779 1.00000
  In1 In 0.86908 0.86908 0.37011 1.00000
  In2 In 0.13092 0.13092 0.62989 1.00000
  In3 In 0.63092 0.63092 0.87011 1.00000
  In4 In 0.36908 0.36908 0.12989 1.00000
  Se1 Se 0.19621 0.80379 0.00000 1.00000
  Se2 Se 0.69621 0.30379 0.50000 1.00000
  Se3 Se 0.80379 0.19621 0.00000 1.00000
  Se4 Se 0.30379 0.69621 0.50000 1.00000
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