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Pr3Dy2Te5

Alexandria ALEX

Alex-ID: agm005596243 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy2Te5
Alex-ID
agm005596243
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.73
ų
Cell a
4.4409
Å
Cell b
7.7287
Å
Cell c
9.9873
Å
α angle
96.99
°
β angle
77.15
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Te5
Pr
3.00 · 30.0%
Dy
2.00 · 20.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-1.3777
eV/atom
Corrected total energy
-53.0448
eV
Raw total energy
-53.0448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

PrDyTe2 PrTe

Computed at

2023-06-25 12:27:24.439595

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: agm005596243).

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 agm005596243
data_agm005596243
_cell_length_a     4.44091
_cell_length_b     7.72867
_cell_length_c     9.98730
_cell_angle_alpha  96.99281
_cell_angle_beta   77.15418
_cell_angle_gamma  73.30358
_cell_volume       313.73054
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.90331 0.88770 0.30567 1.00000
  Pr3 Pr 0.09669 0.11230 0.69433 1.00000
  Dy1 Dy 0.30543 0.29087 0.09826 1.00000
  Dy2 Dy 0.69457 0.70913 0.90174 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.20695 0.19756 0.38855 1.00000
  Te3 Te 0.79305 0.80244 0.61145 1.00000
  Te4 Te 0.61594 0.58172 0.18640 1.00000
  Te5 Te 0.38406 0.41828 0.81360 1.00000
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