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SmDy(HoSe3)2

Alexandria ALEX

Alex-ID: agm004959072 · Space group: R3 (#146)

Basic Information

Formula
SmDy(HoSe3)2
Alex-ID
agm004959072
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
294.07
ų
Cell a
7.2326
Å
Cell b
7.2326
Å
Cell c
7.7187
Å
α angle
62.06
°
β angle
62.06
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(HoSe3)2
Sm
1.00 · 10.0%
Dy
1.00 · 10.0%
Ho
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.8439
eV/atom
Corrected total energy
-57.8670
eV
Raw total energy
-57.8670
eV

Electronic Structure

Indirect band gap
2.0208
eV
Direct band gap
2.2175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sm2Se3 Dy2Se3 Ho2Se3

Computed at

2022-08-02 14:45:30.350293

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: agm004959072).

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 agm004959072
data_agm004959072
_cell_length_a     7.23260
_cell_length_b     7.23255
_cell_length_c     7.71872
_cell_angle_alpha  62.06236
_cell_angle_beta   62.06273
_cell_angle_gamma  59.99341
_cell_volume       294.07092
_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
  Sm1 Sm 0.81502 0.81507 0.55481 1.00000
  Dy1 Dy 0.31781 0.31777 0.04657 1.00000
  Ho1 Ho 0.51446 0.51440 0.45676 1.00000
  Ho2 Ho 0.01255 0.01261 0.96230 1.00000
  Se1 Se 0.61250 0.22592 0.24840 1.00000
  Se2 Se 0.22586 0.91315 0.24839 1.00000
  Se3 Se 0.91322 0.61255 0.24842 1.00000
  Se4 Se 0.40375 0.72435 0.74984 1.00000
  Se5 Se 0.72439 0.12195 0.74986 1.00000
  Se6 Se 0.12202 0.40382 0.74986 1.00000
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