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Y4Ho3TmSe8

Alexandria ALEX

Alex-ID: agm048350194 · Space group: R-3m (#166)

Basic Information

Formula
Y4Ho3TmSe8
Alex-ID
agm048350194
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
380.66
ų
Cell a
8.1480
Å
Cell b
8.1480
Å
Cell c
8.1480
Å
α angle
59.79
°
β angle
59.79
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho3TmSe8
Y
4.00 · 25.0%
Ho
3.00 · 18.8%
Tm
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.7279
eV/atom
Corrected total energy
-99.6304
eV
Raw total energy
-99.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.6491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y2Ho3Se5 Y4HoSe5 HoTmSe2

Computed at

2025-02-28 19:35:58

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: agm048350194).

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 agm048350194
data_agm048350194
_cell_length_a     8.14804
_cell_length_b     8.14804
_cell_length_c     8.14804
_cell_angle_alpha  59.78721
_cell_angle_beta   59.78721
_cell_angle_gamma  59.78721
_cell_volume       380.66363
_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 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75255 0.24962 0.75255 1.00000
  Se2 Se 0.24962 0.75255 0.75255 1.00000
  Se3 Se 0.74891 0.74891 0.74891 1.00000
  Se4 Se 0.75255 0.75255 0.24962 1.00000
  Se5 Se 0.24745 0.24745 0.75038 1.00000
  Se6 Se 0.25109 0.25109 0.25109 1.00000
  Se7 Se 0.75038 0.24745 0.24745 1.00000
  Se8 Se 0.24745 0.75038 0.24745 1.00000
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