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KCeTeBr2O3

Alexandria ALEX

Alex-ID: agm010873644 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCeTeBr2O3
Alex-ID
agm010873644
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
444.06
ų
Cell a
6.9783
Å
Cell b
7.2873
Å
Cell c
9.2857
Å
α angle
96.05
°
β angle
108.74
°
γ angle
85.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeTeBr2O3
K
2.00 · 12.5%
Ce
2.00 · 12.5%
Te
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-2.1470
eV/atom
Corrected total energy
-91.1487
eV
Raw total energy
-86.9349
eV

Electronic Structure

Indirect band gap
0.1476
eV
Direct band gap
0.1476
eV
DOS at Fermi level
8.4394
Total magnetisation
2.0276
μB

Additional Information

Prototype ID

ABCD2E3_56_spg2

Decomposition

K2TeBr6 Ce2Te4Br2O11 CeO2 KBr Te

Computed at

2025-02-21 12:15:44

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: agm010873644).

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 agm010873644
data_agm010873644
_cell_length_a     6.97830
_cell_length_b     7.28726
_cell_length_c     9.28566
_cell_angle_alpha  96.04504
_cell_angle_beta   108.73912
_cell_angle_gamma  85.20662
_cell_volume       444.06262
_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 0.72542 0.70724 0.62708 1.00000
  K2 K 0.27458 0.29276 0.37292 1.00000
  Ce1 Ce 0.64773 0.24398 0.02702 1.00000
  Ce2 Ce 0.35227 0.75602 0.97298 1.00000
  Te1 Te 0.88914 0.71757 0.09990 1.00000
  Te2 Te 0.11086 0.28243 0.90010 1.00000
  Br1 Br 0.76938 0.35216 0.35906 1.00000
  Br2 Br 0.23062 0.64784 0.64094 1.00000
  Br3 Br 0.36857 0.84057 0.29761 1.00000
  Br4 Br 0.63143 0.15943 0.70239 1.00000
  O1 O 0.66851 0.56653 0.98957 1.00000
  O2 O 0.33149 0.43347 0.01043 1.00000
  O3 O 0.70267 0.92774 0.06633 1.00000
  O4 O 0.29733 0.07226 0.93367 1.00000
  O5 O 0.00033 0.27407 0.05985 1.00000
  O6 O 0.99967 0.72593 0.94015 1.00000
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