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Rb3Pr(ErTe3)2

Alexandria ALEX

Alex-ID: agm034375708 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pr(ErTe3)2
Alex-ID
agm034375708
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.40
ų
Cell a
11.0324
Å
Cell b
11.0324
Å
Cell c
10.0535
Å
α angle
69.63
°
β angle
110.37
°
γ angle
156.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr(ErTe3)2
Rb
3.00 · 25.0%
Pr
1.00 · 8.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.3785
eV/atom
Corrected total energy
-52.2039
eV
Raw total energy
-52.2039
eV

Electronic Structure

Indirect band gap
1.2823
eV
Direct band gap
1.3418
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

RbPrTe2 RbErTe2

Computed at

2024-12-09 14:33:03

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: agm034375708).

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 agm034375708
data_agm034375708
_cell_length_a     11.03242
_cell_length_b     11.03242
_cell_length_c     10.05349
_cell_angle_alpha  69.62594
_cell_angle_beta   110.37406
_cell_angle_gamma  156.14975
_cell_volume       462.39875
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.83516 0.16484 0.66839 1.00000
  Rb3 Rb 0.16484 0.83516 0.33161 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83135 0.16865 0.16447 1.00000
  Er2 Er 0.16865 0.83135 0.83553 1.00000
  Te1 Te 0.34028 0.65972 0.38195 1.00000
  Te2 Te 0.67826 0.32174 0.05244 1.00000
  Te3 Te 0.65972 0.34028 0.61805 1.00000
  Te4 Te 0.01461 0.98539 0.73307 1.00000
  Te5 Te 0.98539 0.01461 0.26693 1.00000
  Te6 Te 0.32174 0.67826 0.94756 1.00000
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