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DyY3(TmSe2)4

Alexandria ALEX

Alex-ID: agm045471192 · Space group: R-3m (#166)

Basic Information

Formula
DyY3(TmSe2)4
Alex-ID
agm045471192
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.14
ų
Cell a
8.1208
Å
Cell b
8.1208
Å
Cell c
8.1208
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3(TmSe2)4
Dy
1.00 · 6.3%
Y
3.00 · 18.8%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.7037
eV/atom
Corrected total energy
-97.0629
eV
Raw total energy
-97.0629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyTmSe2 YTmSe2

Computed at

2025-02-12 23:13:14

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: agm045471192).

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 agm045471192
data_agm045471192
_cell_length_a     8.12082
_cell_length_b     8.12082
_cell_length_c     8.12082
_cell_angle_alpha  59.70370
_cell_angle_beta   59.70370
_cell_angle_gamma  59.70370
_cell_volume       376.14267
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25205 0.25205 0.75287 1.00000
  Se2 Se 0.75287 0.25205 0.25205 1.00000
  Se3 Se 0.24753 0.24753 0.24753 1.00000
  Se4 Se 0.25205 0.75287 0.25205 1.00000
  Se5 Se 0.74795 0.24713 0.74795 1.00000
  Se6 Se 0.75247 0.75247 0.75247 1.00000
  Se7 Se 0.24713 0.74795 0.74795 1.00000
  Se8 Se 0.74795 0.74795 0.24713 1.00000
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