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Y4Ho3ErSe8

Alexandria ALEX

Alex-ID: agm046446830 · Space group: R-3m (#166)

Basic Information

Formula
Y4Ho3ErSe8
Alex-ID
agm046446830
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.42
ų
Cell a
8.1526
Å
Cell b
8.1526
Å
Cell c
8.1526
Å
α angle
59.80
°
β angle
59.80
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho3ErSe8
Y
4.00 · 25.0%
Ho
3.00 · 18.8%
Er
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.7321
eV/atom
Corrected total energy
-99.7889
eV
Raw total energy
-99.7889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.6855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Y2Ho3Se5 YErSe2 Y4HoSe5

Computed at

2025-02-12 23:14:48

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: agm046446830).

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 agm046446830
data_agm046446830
_cell_length_a     8.15260
_cell_length_b     8.15260
_cell_length_c     8.15260
_cell_angle_alpha  59.80113
_cell_angle_beta   59.80113
_cell_angle_gamma  59.80113
_cell_volume       381.42385
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74958 0.24823 0.24823 1.00000
  Se2 Se 0.24823 0.74958 0.24823 1.00000
  Se3 Se 0.25110 0.25110 0.25110 1.00000
  Se4 Se 0.24823 0.24823 0.74958 1.00000
  Se5 Se 0.75177 0.75177 0.25042 1.00000
  Se6 Se 0.74890 0.74890 0.74890 1.00000
  Se7 Se 0.75177 0.25042 0.75177 1.00000
  Se8 Se 0.25042 0.75177 0.75177 1.00000
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