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Rb2UCuTe5

Alexandria ALEX

Alex-ID: agm005158024 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UCuTe5
Alex-ID
agm005158024
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
731.10
ų
Cell a
4.3207
Å
Cell b
11.3974
Å
Cell c
15.1203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UCuTe5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-76.2352
eV
Raw total energy
-76.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.1814
Total magnetisation
1.1529
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb2Te3 Rb2Te5 RbUCuTe3

Computed at

2023-01-20 07:25:05.063723

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: agm005158024).

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 agm005158024
data_agm005158024
_cell_length_a     4.32069
_cell_length_b     11.39741
_cell_length_c     15.12031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.92635
_cell_volume       731.09610
_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 0.88004 0.76008 0.82954 1.00000
  Rb2 Rb 0.12836 0.25672 0.70067 1.00000
  Rb3 Rb 0.11996 0.23992 0.32954 1.00000
  Rb4 Rb 0.87164 0.74328 0.20067 1.00000
  U1 U 0.79737 0.59474 0.51264 1.00000
  U2 U 0.20263 0.40526 0.01264 1.00000
  Cu1 Cu 0.59633 0.19267 0.92333 1.00000
  Cu2 Cu 0.40367 0.80733 0.42333 1.00000
  Te1 Te 0.32966 0.65931 0.01516 1.00000
  Te2 Te 0.70823 0.41646 0.87419 1.00000
  Te3 Te 0.51431 0.02862 0.80925 1.00000
  Te4 Te 0.30566 0.61132 0.64900 1.00000
  Te5 Te 0.92920 0.85839 0.51019 1.00000
  Te6 Te 0.67034 0.34069 0.51516 1.00000
  Te7 Te 0.29177 0.58354 0.37419 1.00000
  Te8 Te 0.48569 0.97138 0.30925 1.00000
  Te9 Te 0.69434 0.38868 0.14900 1.00000
  Te10 Te 0.07080 0.14161 0.01019 1.00000
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