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Rb2Tb2Te5

Alexandria ALEX

Alex-ID: agm009079818 · Space group: Cmce (#64)

Basic Information

Formula
Rb2Tb2Te5
Alex-ID
agm009079818
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
661.06
ų
Cell a
10.0192
Å
Cell b
10.0192
Å
Cell c
8.5556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tb2Te5
Rb
4.00 · 22.2%
Tb
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-1.0870
eV/atom
Corrected total energy
-73.3821
eV
Raw total energy
-73.3821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.3444
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

RbTbTe4 RbTbTe2

Computed at

2024-03-07 13:57:42.579023

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: agm009079818).

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 agm009079818
data_agm009079818
_cell_length_a     10.01916
_cell_length_b     10.01916
_cell_length_c     8.55562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.67184
_cell_volume       661.06409
_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 0.20710 0.79290 0.50000 1.00000
  Rb2 Rb 0.70710 0.29290 0.00000 1.00000
  Rb3 Rb 0.79290 0.20710 0.50000 1.00000
  Rb4 Rb 0.29290 0.70710 0.00000 1.00000
  Tb1 Tb 0.84654 0.84654 0.84648 1.00000
  Tb2 Tb 0.15346 0.15346 0.15352 1.00000
  Tb3 Tb 0.65346 0.65346 0.34648 1.00000
  Tb4 Tb 0.34654 0.34654 0.65352 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.75807 0.53888 0.64782 1.00000
  Te4 Te 0.46112 0.24193 0.35218 1.00000
  Te5 Te 0.96112 0.74193 0.14782 1.00000
  Te6 Te 0.25807 0.03888 0.85218 1.00000
  Te7 Te 0.24193 0.46112 0.35218 1.00000
  Te8 Te 0.53888 0.75807 0.64782 1.00000
  Te9 Te 0.03888 0.25807 0.85218 1.00000
  Te10 Te 0.74193 0.96112 0.14782 1.00000
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