Navigation

HEAS Data Platform · Materials Science Database

KRbCeTe3

Alexandria ALEX

Alex-ID: agm064490355 · Space group: P2_1/m (#11)

Basic Information

Formula
KRbCeTe3
Alex-ID
agm064490355
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
491.88
ų
Cell a
8.9026
Å
Cell b
4.7067
Å
Cell c
11.7626
Å
α angle
90.00
°
β angle
93.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbCeTe3
K
2.00 · 16.7%
Rb
2.00 · 16.7%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.1801
eV/atom
Corrected total energy
-49.0180
eV
Raw total energy
-49.0180
eV

Electronic Structure

Indirect band gap
0.3382
eV
Direct band gap
0.3404
eV
DOS at Fermi level
0.0290
Total magnetisation
0.2419
μB

Additional Information

Prototype ID

ABCD3_1038_spg11

Decomposition

K2CeTe3 KRb3(CeTe3)2

Computed at

2025-02-27 09:58:19

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: agm064490355).

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 agm064490355
data_agm064490355
_cell_length_a     8.90263
_cell_length_b     4.70668
_cell_length_c     11.76263
_cell_angle_alpha  90.00000
_cell_angle_beta   93.63419
_cell_angle_gamma  90.00000
_cell_volume       491.88486
_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 0.24248 0.75000 0.48561 1.00000
  K2 K 0.75752 0.25000 0.51439 1.00000
  Rb1 Rb 0.92104 0.75000 0.84451 1.00000
  Rb2 Rb 0.07896 0.25000 0.15549 1.00000
  Ce1 Ce 0.58609 0.75000 0.17286 1.00000
  Ce2 Ce 0.41391 0.25000 0.82714 1.00000
  Te1 Te 0.44672 0.25000 0.30368 1.00000
  Te2 Te 0.55328 0.75000 0.69632 1.00000
  Te3 Te 0.87302 0.75000 0.31502 1.00000
  Te4 Te 0.12698 0.25000 0.68498 1.00000
  Te5 Te 0.69257 0.25000 0.01438 1.00000
  Te6 Te 0.30743 0.75000 0.98562 1.00000
Get direct link