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CsRb2NbTe4

Alexandria ALEX

Alex-ID: agm017999627 · Space group: I-42m (#121)

Basic Information

Formula
CsRb2NbTe4
Alex-ID
agm017999627
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
370.61
ų
Cell a
7.8407
Å
Cell b
7.8407
Å
Cell c
7.8407
Å
α angle
110.63
°
β angle
110.63
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2NbTe4
Cs
1.00 · 12.5%
Rb
2.00 · 25.0%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.8012
eV/atom
Corrected total energy
-31.8377
eV
Raw total energy
-31.8377
eV

Electronic Structure

Indirect band gap
1.2688
eV
Direct band gap
1.2688
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

Rb3NbTe4 Cs3NbTe4

Computed at

2025-02-03 01:22:52

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: agm017999627).

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 agm017999627
data_agm017999627
_cell_length_a     7.84070
_cell_length_b     7.84070
_cell_length_c     7.84070
_cell_angle_alpha  110.63172
_cell_angle_beta   110.63172
_cell_angle_gamma  107.17435
_cell_volume       370.61336
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00718 0.66489 0.00000 1.00000
  Te2 Te 0.99282 0.99282 0.65771 1.00000
  Te3 Te 0.33511 0.33511 0.34229 1.00000
  Te4 Te 0.66489 0.00718 0.00000 1.00000
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