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RbLi(PrTe2)2

Alexandria ALEX

Alex-ID: agm004779880 · Space group: Cmcm (#63)

Basic Information

Formula
RbLi(PrTe2)2
Alex-ID
agm004779880
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
581.76
ų
Cell a
4.6367
Å
Cell b
8.1167
Å
Cell c
16.1302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi(PrTe2)2
Rb
2.00 · 12.5%
Li
2.00 · 12.5%
Pr
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.3538
eV/atom
Corrected total energy
-71.6931
eV
Raw total energy
-71.6931
eV

Electronic Structure

Indirect band gap
0.9493
eV
Direct band gap
1.1780
eV
DOS at Fermi level
-0.0186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

RbPrTe2 Pr2Te3 Li2Te

Computed at

2022-07-17 00:16:27.691451

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: agm004779880).

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 agm004779880
data_agm004779880
_cell_length_a     4.63665
_cell_length_b     8.11672
_cell_length_c     16.13015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.59613
_cell_volume       581.76054
_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 0.11013 0.22026 0.75000 1.00000
  Rb2 Rb 0.88987 0.77974 0.25000 1.00000
  Li1 Li 0.83701 0.67403 0.75000 1.00000
  Li2 Li 0.16299 0.32597 0.25000 1.00000
  Pr1 Pr 0.36625 0.73250 0.56217 1.00000
  Pr2 Pr 0.63375 0.26750 0.06217 1.00000
  Pr3 Pr 0.63375 0.26750 0.43783 1.00000
  Pr4 Pr 0.36625 0.73250 0.93783 1.00000
  Te1 Te 0.26519 0.53039 0.11069 1.00000
  Te2 Te 0.73481 0.46961 0.61069 1.00000
  Te3 Te 0.73481 0.46961 0.88931 1.00000
  Te4 Te 0.26519 0.53039 0.38931 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.43023 0.86046 0.75000 1.00000
  Te8 Te 0.56977 0.13954 0.25000 1.00000
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