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Rb2NbCuTe4

Alexandria ALEX

Alex-ID: agm021480892 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2NbCuTe4
Alex-ID
agm021480892
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
617.05
ų
Cell a
15.3490
Å
Cell b
13.7322
Å
Cell c
8.1146
Å
α angle
85.15
°
β angle
63.06
°
γ angle
31.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NbCuTe4
Rb
4.00 · 25.0%
Nb
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6532
eV/atom
Corrected total energy
-67.9146
eV
Raw total energy
-67.9146
eV

Electronic Structure

Indirect band gap
1.1359
eV
Direct band gap
1.2016
eV
DOS at Fermi level
-0.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2NbCuTe4

Computed at

2024-09-26 20:32:07.614043

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: agm021480892).

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 agm021480892
data_agm021480892
_cell_length_a     15.34896
_cell_length_b     13.73219
_cell_length_c     8.11465
_cell_angle_alpha  85.15324
_cell_angle_beta   63.05815
_cell_angle_gamma  31.78861
_cell_volume       617.05352
_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 0.18034 0.18034 0.81966 1.00000
  Rb2 Rb 0.81966 0.81966 0.18034 1.00000
  Rb3 Rb 0.06966 0.06966 0.43034 1.00000
  Rb4 Rb 0.43034 0.43034 0.06966 1.00000
  Nb1 Nb 0.25000 0.25000 0.25000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.79351 0.09288 0.40816 1.00000
  Te2 Te 0.70545 0.40816 0.09288 1.00000
  Te3 Te 0.40816 0.70545 0.79351 1.00000
  Te4 Te 0.09288 0.79351 0.70545 1.00000
  Te5 Te 0.45649 0.15712 0.84184 1.00000
  Te6 Te 0.54455 0.84184 0.15712 1.00000
  Te7 Te 0.84184 0.54455 0.45649 1.00000
  Te8 Te 0.15712 0.45649 0.54455 1.00000
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