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KDy4TmSe8

Alexandria ALEX

Alex-ID: agm004919005 · Space group: R3m (#160)

Basic Information

Formula
KDy4TmSe8
Alex-ID
agm004919005
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
443.70
ų
Cell a
8.5825
Å
Cell b
8.5825
Å
Cell c
8.5402
Å
α angle
59.84
°
β angle
59.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDy4TmSe8
K
1.00 · 7.1%
Dy
4.00 · 28.6%
Tm
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-1.7401
eV/atom
Corrected total energy
-76.2750
eV
Raw total energy
-76.2750
eV

Electronic Structure

Indirect band gap
2.1079
eV
Direct band gap
2.1438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

KDy3Se5 Dy2Se3 Tm2Se3

Computed at

2022-07-02 11:12:00.152674

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: agm004919005).

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 agm004919005
data_agm004919005
_cell_length_a     8.58247
_cell_length_b     8.58247
_cell_length_c     8.54016
_cell_angle_alpha  59.83600
_cell_angle_beta   59.83600
_cell_angle_gamma  60.00000
_cell_volume       443.70480
_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
  K1 K 0.37656 0.37656 0.87033 1.00000
  Dy1 Dy 0.62466 0.62466 0.12602 1.00000
  Dy2 Dy 0.00494 0.48520 0.50491 1.00000
  Dy3 Dy 0.48520 0.00494 0.50491 1.00000
  Dy4 Dy 0.00494 0.00494 0.50491 1.00000
  Tm1 Tm 0.00472 0.00472 0.98584 1.00000
  Se1 Se 0.23244 0.79695 0.73816 1.00000
  Se2 Se 0.79695 0.23244 0.73816 1.00000
  Se3 Se 0.23244 0.23244 0.73816 1.00000
  Se4 Se 0.23514 0.23514 0.29457 1.00000
  Se5 Se 0.75912 0.22622 0.25555 1.00000
  Se6 Se 0.22622 0.75912 0.25555 1.00000
  Se7 Se 0.75912 0.75912 0.25555 1.00000
  Se8 Se 0.75755 0.75755 0.72735 1.00000
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