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Rb3Tb(CeTe3)2

Alexandria ALEX

Alex-ID: agm035211338 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tb(CeTe3)2
Alex-ID
agm035211338
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
478.53
ų
Cell a
11.0980
Å
Cell b
11.0980
Å
Cell c
10.0912
Å
α angle
70.70
°
β angle
109.30
°
γ angle
155.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tb(CeTe3)2
Rb
3.00 · 25.0%
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.3532
eV/atom
Corrected total energy
-54.4910
eV
Raw total energy
-54.4910
eV

Electronic Structure

Indirect band gap
0.0822
eV
Direct band gap
0.0850
eV
DOS at Fermi level
12.7728
Total magnetisation
2.0059
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

RbCeTe2 RbTbTe2

Computed at

2025-02-28 16:11:47

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: agm035211338).

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 agm035211338
data_agm035211338
_cell_length_a     11.09804
_cell_length_b     11.09804
_cell_length_c     10.09121
_cell_angle_alpha  70.70170
_cell_angle_beta   109.29830
_cell_angle_gamma  155.85278
_cell_volume       478.53100
_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 0.83247 0.16753 0.66644 1.00000
  Rb3 Rb 0.16753 0.83247 0.33356 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.83479 0.16521 0.16899 1.00000
  Ce2 Ce 0.16521 0.83479 0.83101 1.00000
  Te1 Te 0.34666 0.65334 0.39608 1.00000
  Te2 Te 0.67677 0.32323 0.05825 1.00000
  Te3 Te 0.65334 0.34666 0.60392 1.00000
  Te4 Te 0.00807 0.99193 0.71672 1.00000
  Te5 Te 0.99193 0.00807 0.28328 1.00000
  Te6 Te 0.32323 0.67677 0.94175 1.00000
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