Navigation

HEAS Data Platform · Materials Science Database

KRb2Te4W

Alexandria ALEX

Alex-ID: agm004767006 · Space group: I-4 (#82)

Basic Information

Formula
KRb2Te4W
Alex-ID
agm004767006
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
384.25
ų
Cell a
7.9325
Å
Cell b
7.9325
Å
Cell c
7.9325
Å
α angle
109.37
°
β angle
109.52
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2Te4W
K
1.00 · 12.5%
Rb
2.00 · 25.0%
Te
4.00 · 50.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-0.4882
eV/atom
Corrected total energy
-32.4628
eV
Raw total energy
-32.4628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
4.5431
Total magnetisation
1.0173
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

KTe Rb2Te3 W

Computed at

2023-01-22 02:41:08.996022

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: agm004767006).

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 agm004767006
data_agm004767006
_cell_length_a     7.93255
_cell_length_b     7.93254
_cell_length_c     7.93254
_cell_angle_alpha  109.37489
_cell_angle_beta   109.51973
_cell_angle_gamma  109.51970
_cell_volume       384.24772
_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
  K1 K 0.50000 0.25000 0.75000 1.00000
  Rb1 Rb 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66841 0.48523 0.49824 1.00000
  Te2 Te 0.01301 0.18318 0.51477 1.00000
  Te3 Te 0.98699 0.50176 0.17018 1.00000
  Te4 Te 0.33159 0.82983 0.81682 1.00000
  W1 W 1.00000 0.50000 0.50000 1.00000
Get direct link