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Rb3Ce2YTe6

Alexandria ALEX

Alex-ID: agm034606434 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce2YTe6
Alex-ID
agm034606434
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.88
ų
Cell a
11.0978
Å
Cell b
11.0978
Å
Cell c
10.0898
Å
α angle
70.63
°
β angle
109.37
°
γ angle
155.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce2YTe6
Rb
3.00 · 25.0%
Ce
2.00 · 16.7%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.3561
eV/atom
Corrected total energy
-56.3570
eV
Raw total energy
-56.3570
eV

Electronic Structure

Indirect band gap
0.0819
eV
Direct band gap
0.0846
eV
DOS at Fermi level
12.8053
Total magnetisation
2.0060
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbYTe2 RbCeTe2

Computed at

2025-04-01 18:28:49

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: agm034606434).

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 agm034606434
data_agm034606434
_cell_length_a     11.09782
_cell_length_b     11.09782
_cell_length_c     10.08979
_cell_angle_alpha  70.63443
_cell_angle_beta   109.36557
_cell_angle_gamma  155.87212
_cell_volume       477.87945
_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 0.83246 0.16754 0.66633 1.00000
  Rb3 Rb 0.16754 0.83246 0.33367 1.00000
  Ce1 Ce 0.83488 0.16512 0.16912 1.00000
  Ce2 Ce 0.16512 0.83488 0.83088 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34691 0.65309 0.39637 1.00000
  Te2 Te 0.67677 0.32323 0.05834 1.00000
  Te3 Te 0.65309 0.34691 0.60363 1.00000
  Te4 Te 0.00794 0.99206 0.71607 1.00000
  Te5 Te 0.99206 0.00794 0.28393 1.00000
  Te6 Te 0.32323 0.67677 0.94166 1.00000
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