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Rb3Pm2PrTe6

Alexandria ALEX

Alex-ID: agm035959802 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pm2PrTe6
Alex-ID
agm035959802
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.05
ų
Cell a
11.1264
Å
Cell b
11.1264
Å
Cell c
10.1113
Å
α angle
70.46
°
β angle
70.46
°
γ angle
24.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pm2PrTe6
Rb
3.00 · 25.0%
Pm
2.00 · 16.7%
Pr
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.4078
eV/atom
Corrected total energy
-52.9318
eV
Raw total energy
-52.9318
eV

Electronic Structure

Indirect band gap
1.2923
eV
Direct band gap
1.4171
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbPrTe2 RbPmTe2

Computed at

2024-11-08 18:34:02.504582

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: agm035959802).

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 agm035959802
data_agm035959802
_cell_length_a     11.12636
_cell_length_b     11.12636
_cell_length_c     10.11130
_cell_angle_alpha  70.46019
_cell_angle_beta   70.46019
_cell_angle_gamma  24.08664
_cell_volume       480.05369
_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 0.83385 0.83385 0.33239 1.00000
  Rb3 Rb 0.16615 0.16615 0.66761 1.00000
  Pm1 Pm 0.83277 0.83277 0.83385 1.00000
  Pm2 Pm 0.16723 0.16723 0.16615 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34224 0.34224 0.61042 1.00000
  Te2 Te 0.67694 0.67694 0.94308 1.00000
  Te3 Te 0.65776 0.65776 0.38958 1.00000
  Te4 Te 0.01108 0.01108 0.27203 1.00000
  Te5 Te 0.98892 0.98892 0.72797 1.00000
  Te6 Te 0.32306 0.32306 0.05692 1.00000
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