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Dy3Ho4ScSe8

Alexandria ALEX

Alex-ID: agm004723091 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Ho4ScSe8
Alex-ID
agm004723091
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.35
ų
Cell a
8.0900
Å
Cell b
8.0893
Å
Cell c
8.0891
Å
α angle
119.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho4ScSe8
Dy
3.00 · 18.8%
Ho
4.00 · 25.0%
Sc
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.7015
eV/atom
Corrected total energy
-93.6052
eV
Raw total energy
-93.6051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0747
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Dy3Ho2Se5 Dy2Ho3Se5 ScSe

Computed at

2023-02-05 06:03:53.895457

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: agm004723091).

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 agm004723091
data_agm004723091
_cell_length_a     8.09003
_cell_length_b     8.08935
_cell_length_c     8.08911
_cell_angle_alpha  119.99170
_cell_angle_beta   120.00378
_cell_angle_gamma  90.00000
_cell_volume       374.35109
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24568 0.74694 0.00127 1.00000
  Se2 Se 0.24565 0.74691 0.49130 1.00000
  Se3 Se 0.24936 0.24808 0.49872 1.00000
  Se4 Se 0.75559 0.74694 0.00127 1.00000
  Se5 Se 0.24441 0.25306 0.99873 1.00000
  Se6 Se 0.75064 0.75192 0.50128 1.00000
  Se7 Se 0.75435 0.25309 0.50870 1.00000
  Se8 Se 0.75432 0.25306 0.99873 1.00000
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