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Y3HoSe4

Alexandria ALEX

Alex-ID: agm012449032 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y3HoSe4
Alex-ID
agm012449032
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.77
ų
Cell a
13.4740
Å
Cell b
13.4740
Å
Cell c
13.4740
Å
α angle
17.44
°
β angle
17.44
°
γ angle
17.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoSe4
Y
3.00 · 37.5%
Ho
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.7597
eV/atom
Corrected total energy
-52.0076
eV
Raw total energy
-52.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

Y2Ho3Se5 Y4HoSe5

Computed at

2025-02-28 19:31:19

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: agm012449032).

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 agm012449032
data_agm012449032
_cell_length_a     13.47401
_cell_length_b     13.47401
_cell_length_c     13.47401
_cell_angle_alpha  17.44049
_cell_angle_beta   17.44049
_cell_angle_gamma  17.44049
_cell_volume       191.76887
_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 0.25035 0.25035 0.25035 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.74965 0.74965 0.74965 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.37432 0.37432 0.37432 1.00000
  Se2 Se 0.12480 0.12480 0.12480 1.00000
  Se3 Se 0.62568 0.62568 0.62568 1.00000
  Se4 Se 0.87520 0.87520 0.87520 1.00000
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