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K3La(ErTe3)2

Alexandria ALEX

Alex-ID: agm034709340 · Space group: C2/m (#12)

Basic Information

Formula
K3La(ErTe3)2
Alex-ID
agm034709340
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.33
ų
Cell a
10.7760
Å
Cell b
10.7760
Å
Cell c
9.7807
Å
α angle
71.52
°
β angle
108.48
°
γ angle
155.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3La(ErTe3)2
K
3.00 · 25.0%
La
1.00 · 8.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4139
eV/atom
Corrected total energy
-53.1763
eV
Raw total energy
-53.1763
eV

Electronic Structure

Indirect band gap
1.4236
eV
Direct band gap
1.5266
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

KLaTe2 KErTe2

Computed at

2024-12-21 19:05:09

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: agm034709340).

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 agm034709340
data_agm034709340
_cell_length_a     10.77599
_cell_length_b     10.77599
_cell_length_c     9.78074
_cell_angle_alpha  71.52480
_cell_angle_beta   108.47521
_cell_angle_gamma  155.63020
_cell_volume       443.32996
_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 0.50000 0.00000 1.00000
  K2 K 0.83505 0.16495 0.66790 1.00000
  K3 K 0.16495 0.83505 0.33210 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83089 0.16911 0.16295 1.00000
  Er2 Er 0.16911 0.83089 0.83705 1.00000
  Te1 Te 0.33757 0.66243 0.38486 1.00000
  Te2 Te 0.67638 0.32362 0.05798 1.00000
  Te3 Te 0.66243 0.33757 0.61514 1.00000
  Te4 Te 0.01313 0.98687 0.74035 1.00000
  Te5 Te 0.98687 0.01313 0.25965 1.00000
  Te6 Te 0.32362 0.67638 0.94202 1.00000
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