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Rb3Ce2ErTe6

Alexandria ALEX

Alex-ID: agm036354527 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ce2ErTe6
Alex-ID
agm036354527
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
475.56
ų
Cell a
11.0841
Å
Cell b
11.0841
Å
Cell c
10.0858
Å
α angle
70.53
°
β angle
109.47
°
γ angle
155.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce2ErTe6
Rb
3.00 · 25.0%
Ce
2.00 · 16.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.3441
eV/atom
Corrected total energy
-54.3123
eV
Raw total energy
-54.3123
eV

Electronic Structure

Indirect band gap
0.0823
eV
Direct band gap
0.0850
eV
DOS at Fermi level
12.7846
Total magnetisation
2.0045
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbCeTe2 RbErTe2

Computed at

2025-03-07 07:48:35

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: agm036354527).

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 agm036354527
data_agm036354527
_cell_length_a     11.08409
_cell_length_b     11.08409
_cell_length_c     10.08584
_cell_angle_alpha  70.53411
_cell_angle_beta   109.46589
_cell_angle_gamma  155.90679
_cell_volume       475.56342
_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 0.83216 0.16784 0.66609 1.00000
  Rb3 Rb 0.16784 0.83216 0.33391 1.00000
  Ce1 Ce 0.83511 0.16489 0.16945 1.00000
  Ce2 Ce 0.16489 0.83511 0.83055 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34786 0.65214 0.39744 1.00000
  Te2 Te 0.67672 0.32328 0.05866 1.00000
  Te3 Te 0.65214 0.34786 0.60256 1.00000
  Te4 Te 0.00756 0.99244 0.71368 1.00000
  Te5 Te 0.99244 0.00756 0.28632 1.00000
  Te6 Te 0.32328 0.67672 0.94134 1.00000
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