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Pr(DyTe)2

Alexandria ALEX

Alex-ID: agm003398532 · Space group: C2/m (#12)

Basic Information

Formula
Pr(DyTe)2
Alex-ID
agm003398532
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.56
ų
Cell a
4.6681
Å
Cell b
4.6681
Å
Cell c
7.5129
Å
α angle
78.33
°
β angle
78.33
°
γ angle
80.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyTe)2
Pr
1.00 · 20.0%
Dy
2.00 · 40.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3003
eV/atom
Formation energy
-0.8099
eV/atom
Corrected total energy
-24.3242
eV
Raw total energy
-24.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1895_spg12

Decomposition

PrDyTe2 Dy

Computed at

2022-02-12 01:29:41.760684

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: agm003398532).

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 agm003398532
data_agm003398532
_cell_length_a     4.66808
_cell_length_b     4.66808
_cell_length_c     7.51292
_cell_angle_alpha  78.33391
_cell_angle_beta   78.33391
_cell_angle_gamma  80.12417
_cell_volume       155.55654
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.24768 0.75232 0.50000 1.00000
  Dy2 Dy 0.75232 0.24768 0.50000 1.00000
  Te1 Te 0.33049 0.33049 0.21417 1.00000
  Te2 Te 0.66951 0.66951 0.78583 1.00000
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