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Rb2PrDyTe4

Alexandria ALEX

Alex-ID: agm004832001 · Space group: P2/m (#10)

Basic Information

Formula
Rb2PrDyTe4
Alex-ID
agm004832001
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
314.61
ų
Cell a
4.6039
Å
Cell b
7.9766
Å
Cell c
8.9688
Å
α angle
107.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PrDyTe4
Rb
2.00 · 25.0%
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.3936
eV/atom
Corrected total energy
-35.0381
eV
Raw total energy
-35.0381
eV

Electronic Structure

Indirect band gap
1.2930
eV
Direct band gap
1.2930
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

RbPrTe2 RbDyTe2

Computed at

2022-07-19 12:32:02.318339

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: agm004832001).

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 agm004832001
data_agm004832001
_cell_length_a     4.60386
_cell_length_b     7.97656
_cell_length_c     8.96880
_cell_angle_alpha  107.21146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.61177
_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
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.22536 0.20063 1.00000
  Te2 Te 0.50000 0.77464 0.79937 1.00000
  Te3 Te 0.00000 0.25685 0.79542 1.00000
  Te4 Te 0.00000 0.74315 0.20458 1.00000
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