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KErTeBr2O3

Alexandria ALEX

Alex-ID: agm010883370 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KErTeBr2O3
Alex-ID
agm010883370
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.39
ų
Cell a
6.7416
Å
Cell b
7.0624
Å
Cell c
9.1917
Å
α angle
97.97
°
β angle
107.48
°
γ angle
87.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KErTeBr2O3
K
2.00 · 12.5%
Er
2.00 · 12.5%
Te
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.2202
eV/atom
Corrected total energy
-89.5778
eV
Raw total energy
-85.3641
eV

Electronic Structure

Indirect band gap
3.3765
eV
Direct band gap
3.4040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

K2Er3Te4(BrO4)3 Er7Te4Br3O17 K2TeBr6 KBr

Computed at

2024-12-28 22:08:31

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: agm010883370).

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 agm010883370
data_agm010883370
_cell_length_a     6.74155
_cell_length_b     7.06238
_cell_length_c     9.19172
_cell_angle_alpha  97.96911
_cell_angle_beta   107.47828
_cell_angle_gamma  87.79680
_cell_volume       413.39190
_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 0.73625 0.71019 0.63214 1.00000
  K2 K 0.26375 0.28981 0.36786 1.00000
  Er1 Er 0.63167 0.25109 0.02390 1.00000
  Er2 Er 0.36833 0.74891 0.97610 1.00000
  Te1 Te 0.89280 0.74834 0.10136 1.00000
  Te2 Te 0.10720 0.25166 0.89864 1.00000
  Br1 Br 0.75414 0.33040 0.34844 1.00000
  Br2 Br 0.24586 0.66960 0.65156 1.00000
  Br3 Br 0.40958 0.82463 0.29487 1.00000
  Br4 Br 0.59042 0.17537 0.70513 1.00000
  O1 O 0.67475 0.56667 0.00643 1.00000
  O2 O 0.32525 0.43333 0.99357 1.00000
  O3 O 0.68702 0.93682 0.03941 1.00000
  O4 O 0.31298 0.06318 0.96059 1.00000
  O5 O 0.98235 0.26375 0.05694 1.00000
  O6 O 0.01765 0.73625 0.94306 1.00000
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