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KErTeCl2O3

Alexandria ALEX

Alex-ID: agm010878094 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KErTeCl2O3
Alex-ID
agm010878094
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.05
ų
Cell a
6.6800
Å
Cell b
7.0733
Å
Cell c
8.7737
Å
α angle
99.82
°
β angle
109.07
°
γ angle
86.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KErTeCl2O3
K
2.00 · 12.5%
Er
2.00 · 12.5%
Te
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.4898
eV/atom
Corrected total energy
-92.2146
eV
Raw total energy
-88.0008
eV

Electronic Structure

Indirect band gap
3.8443
eV
Direct band gap
3.8592
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

K2Er3Te4(ClO4)3 K2TeCl6 K3ErCl6 ErClO

Computed at

2024-03-17 21:15:16.214672

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: agm010878094).

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 agm010878094
data_agm010878094
_cell_length_a     6.67999
_cell_length_b     7.07331
_cell_length_c     8.77365
_cell_angle_alpha  99.82286
_cell_angle_beta   109.07144
_cell_angle_gamma  86.77274
_cell_volume       386.05406
_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 0.72523 0.72020 0.61249 1.00000
  K2 K 0.27477 0.27980 0.38751 1.00000
  Er1 Er 0.63345 0.25151 0.03013 1.00000
  Er2 Er 0.36655 0.74849 0.96987 1.00000
  Te1 Te 0.90076 0.74571 0.10596 1.00000
  Te2 Te 0.09924 0.25429 0.89404 1.00000
  Cl1 Cl 0.74569 0.33957 0.35264 1.00000
  Cl2 Cl 0.25431 0.66043 0.64736 1.00000
  Cl3 Cl 0.40363 0.83824 0.28668 1.00000
  Cl4 Cl 0.59637 0.16176 0.71332 1.00000
  O1 O 0.67604 0.56526 0.00637 1.00000
  O2 O 0.32396 0.43474 0.99363 1.00000
  O3 O 0.69229 0.93817 0.05001 1.00000
  O4 O 0.30771 0.06183 0.94999 1.00000
  O5 O 0.98864 0.26811 0.06688 1.00000
  O6 O 0.01136 0.73189 0.93312 1.00000
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