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Dy3TePSe

Alexandria ALEX

Alex-ID: agm005028751 · Space group: C2/c (#15)

Basic Information

Formula
Dy3TePSe
Alex-ID
agm005028751
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.70
ų
Cell a
6.8299
Å
Cell b
6.9319
Å
Cell c
8.0431
Å
α angle
64.47
°
β angle
82.55
°
γ angle
72.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TePSe
Dy
6.00 · 50.0%
Te
2.00 · 16.7%
P
2.00 · 16.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
-1.3580
eV/atom
Corrected total energy
-68.0031
eV
Raw total energy
-68.0031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.3225
Total magnetisation
0.1347
μB

Additional Information

Prototype ID

ABCD3_387_spg15

Decomposition

Dy3PSe2 Dy2TeP Dy2TeSe

Computed at

2022-07-07 05:13:50.709547

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: agm005028751).

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 agm005028751
data_agm005028751
_cell_length_a     6.82993
_cell_length_b     6.93188
_cell_length_c     8.04307
_cell_angle_alpha  64.47385
_cell_angle_beta   82.55040
_cell_angle_gamma  72.48983
_cell_volume       327.70126
_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 0.49801 0.83439 0.86310 1.00000
  Dy2 Dy 0.00199 0.30251 0.86310 1.00000
  Dy3 Dy 0.75000 0.24511 0.50978 1.00000
  Dy4 Dy 0.50199 0.16561 0.13690 1.00000
  Dy5 Dy 0.99801 0.69749 0.13690 1.00000
  Dy6 Dy 0.25000 0.75489 0.49022 1.00000
  Te1 Te 0.25000 0.25140 0.49720 1.00000
  Te2 Te 0.75000 0.74860 0.50280 1.00000
  P1 P 0.75000 0.06184 0.87632 1.00000
  P2 P 0.25000 0.93816 0.12368 1.00000
  Se1 Se 0.25000 0.56185 0.87629 1.00000
  Se2 Se 0.75000 0.43815 0.12371 1.00000
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