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Dy8Te4PSe3

Alexandria ALEX

Alex-ID: agm004720643 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Te4PSe3
Alex-ID
agm004720643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
422.78
ų
Cell a
8.3510
Å
Cell b
8.4998
Å
Cell c
8.3510
Å
α angle
119.42
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Te4PSe3
Dy
8.00 · 50.0%
Te
4.00 · 25.0%
P
1.00 · 6.3%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.5526
eV/atom
Corrected total energy
-90.1193
eV
Raw total energy
-90.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Dy2TeP Dy2TeSe

Computed at

2023-02-05 04:50:34.783968

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: agm004720643).

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 agm004720643
data_agm004720643
_cell_length_a     8.35098
_cell_length_b     8.49980
_cell_length_c     8.35105
_cell_angle_alpha  119.42126
_cell_angle_beta   119.99975
_cell_angle_gamma  90.00000
_cell_volume       422.78374
_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 0.22968 0.71149 0.98181 1.00000
  Dy2 Dy 0.22969 0.71149 0.45937 1.00000
  Dy3 Dy 0.26107 0.28321 0.52213 1.00000
  Dy4 Dy 0.75213 0.71149 0.98181 1.00000
  Dy5 Dy 0.24787 0.28851 0.01819 1.00000
  Dy6 Dy 0.73893 0.71679 0.47787 1.00000
  Dy7 Dy 0.77031 0.28851 0.54063 1.00000
  Dy8 Dy 0.77032 0.28851 0.01819 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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