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K3Y2ErTe6

Alexandria ALEX

Alex-ID: agm034341743 · Space group: C2/m (#12)

Basic Information

Formula
K3Y2ErTe6
Alex-ID
agm034341743
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.61
ų
Cell a
10.7233
Å
Cell b
10.7233
Å
Cell c
9.7340
Å
α angle
70.77
°
β angle
109.23
°
γ angle
155.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Y2ErTe6
K
3.00 · 25.0%
Y
2.00 · 16.7%
Er
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.4012
eV/atom
Corrected total energy
-56.4598
eV
Raw total energy
-56.4598
eV

Electronic Structure

Indirect band gap
1.3022
eV
Direct band gap
1.4275
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3Y2ErTe6

Computed at

2025-01-02 15:02:37

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: agm034341743).

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 agm034341743
data_agm034341743
_cell_length_a     10.72325
_cell_length_b     10.72325
_cell_length_c     9.73397
_cell_angle_alpha  70.77215
_cell_angle_beta   109.22785
_cell_angle_gamma  155.82454
_cell_volume       431.60611
_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 0.50000 1.00000
  K2 K 0.16707 0.83293 0.83344 1.00000
  K3 K 0.83293 0.16707 0.16656 1.00000
  Y1 Y 0.16632 0.83368 0.33285 1.00000
  Y2 Y 0.83368 0.16632 0.66715 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.65654 0.34346 0.10504 1.00000
  Te2 Te 0.32415 0.67585 0.43929 1.00000
  Te3 Te 0.34346 0.65654 0.89496 1.00000
  Te4 Te 0.99135 0.00865 0.77541 1.00000
  Te5 Te 0.00865 0.99135 0.22459 1.00000
  Te6 Te 0.67585 0.32415 0.56071 1.00000
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