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K2Rb(PrTe2)3

Alexandria ALEX

Alex-ID: agm026562811 · Space group: C2/m (#12)

Basic Information

Formula
K2Rb(PrTe2)3
Alex-ID
agm026562811
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.25
ų
Cell a
10.9987
Å
Cell b
10.9987
Å
Cell c
9.9591
Å
α angle
71.91
°
β angle
108.09
°
γ angle
155.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb(PrTe2)3
K
2.00 · 16.7%
Rb
1.00 · 8.3%
Pr
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.4132
eV/atom
Corrected total energy
-53.3326
eV
Raw total energy
-53.3326
eV

Electronic Structure

Indirect band gap
1.2861
eV
Direct band gap
1.4128
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

RbPrTe2 KPrTe2

Computed at

2025-01-18 09:41:39

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: agm026562811).

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 agm026562811
data_agm026562811
_cell_length_a     10.99872
_cell_length_b     10.99872
_cell_length_c     9.95912
_cell_angle_alpha  71.90945
_cell_angle_beta   108.09055
_cell_angle_gamma  155.52582
_cell_volume       473.25243
_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
  K1 K 0.83307 0.16693 0.16683 1.00000
  K2 K 0.16693 0.83307 0.83317 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83325 0.16675 0.66800 1.00000
  Pr3 Pr 0.16675 0.83325 0.33200 1.00000
  Te1 Te 0.32435 0.67565 0.43716 1.00000
  Te2 Te 0.65881 0.34119 0.10233 1.00000
  Te3 Te 0.67565 0.32435 0.56284 1.00000
  Te4 Te 0.99169 0.00831 0.77301 1.00000
  Te5 Te 0.00831 0.99169 0.22699 1.00000
  Te6 Te 0.34119 0.65881 0.89767 1.00000
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