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Y2Ho3Se5

Alexandria ALEX

Alex-ID: agm036627327 · Space group: R-3m (#166)

Basic Information

Formula
Y2Ho3Se5
Alex-ID
agm036627327
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.84
ų
Cell a
16.6930
Å
Cell b
16.6930
Å
Cell c
16.6930
Å
α angle
14.03
°
β angle
14.03
°
γ angle
14.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho3Se5
Y
2.00 · 20.0%
Ho
3.00 · 30.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7449
eV/atom
Corrected total energy
-61.5635
eV
Raw total energy
-61.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

Y2Ho3Se5

Computed at

2025-01-19 06:58:47

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: agm036627327).

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 agm036627327
data_agm036627327
_cell_length_a     16.69299
_cell_length_b     16.69299
_cell_length_c     16.69299
_cell_angle_alpha  14.02687
_cell_angle_beta   14.02687
_cell_angle_gamma  14.02687
_cell_volume       237.83683
_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
  Y1 Y 0.09979 0.09979 0.09979 1.00000
  Y2 Y 0.90021 0.90021 0.90021 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.69983 0.69983 0.69983 1.00000
  Ho3 Ho 0.30017 0.30017 0.30017 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.19969 0.19969 0.19969 1.00000
  Se3 Se 0.80031 0.80031 0.80031 1.00000
  Se4 Se 0.39939 0.39939 0.39939 1.00000
  Se5 Se 0.60061 0.60061 0.60061 1.00000
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