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RbCuTe

Alexandria ALEX

Alex-ID: agm003201713 · Space group: C2/m (#12)

Basic Information

Formula
RbCuTe
Alex-ID
agm003201713
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.16
ų
Cell a
14.1302
Å
Cell b
7.3695
Å
Cell c
7.3695
Å
α angle
145.28
°
β angle
147.93
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuTe
Te
2.00 · 33.3%
Rb
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5648
eV/atom
Corrected total energy
-19.9271
eV
Raw total energy
-19.9271
eV

Electronic Structure

Indirect band gap
0.4348
eV
Direct band gap
0.5291
eV
DOS at Fermi level
0.1136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

RbCuTe

Computed at

2021-12-05 23:25:08

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: agm003201713).

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 agm003201713
data_agm003201713
_cell_length_a     14.13023
_cell_length_b     7.36946
_cell_length_c     7.36946
_cell_angle_alpha  145.27815
_cell_angle_beta   147.92605
_cell_angle_gamma  32.07395
_cell_volume       201.16148
_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 0.72732 0.64471 0.35529 1.00000
  Te2 Te 0.27268 0.35529 0.64471 1.00000
  Rb1 Rb 0.80420 0.29488 0.70512 1.00000
  Rb2 Rb 0.19580 0.70512 0.29488 1.00000
  Cu1 Cu 0.41705 0.79972 0.20028 1.00000
  Cu2 Cu 0.58295 0.20028 0.79972 1.00000
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