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Rb2CuTe2

Alexandria ALEX

Alex-ID: agm002268641 · Space group: Immm (#71)

Basic Information

Formula
Rb2CuTe2
Alex-ID
agm002268641
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
182.18
ų
Cell a
3.9986
Å
Cell b
7.1434
Å
Cell c
7.1434
Å
α angle
72.13
°
β angle
73.75
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuTe2
Te
2.00 · 40.0%
Cu
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.6037
eV/atom
Corrected total energy
-15.3970
eV
Raw total energy
-15.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_102_spg71

Decomposition

RbCuTe RbTe

Computed at

2018-12-21 19:47:05

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: agm002268641).

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 agm002268641
data_agm002268641
_cell_length_a     3.99858
_cell_length_b     7.14338
_cell_length_c     7.14338
_cell_angle_alpha  72.12952
_cell_angle_beta   73.74696
_cell_angle_gamma  73.74696
_cell_volume       182.18296
_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
  Te1 Te 0.50000 0.21269 0.78731 1.00000
  Te2 Te 0.50000 0.78731 0.21269 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.19653 0.30347 0.30347 1.00000
  Rb2 Rb 0.80347 0.69653 0.69653 1.00000
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