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K2Er(CdTe2)2

Alexandria ALEX

Alex-ID: agm004563152 · Space group: C2/m (#12)

Basic Information

Formula
K2Er(CdTe2)2
Alex-ID
agm004563152
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.01
ų
Cell a
4.4410
Å
Cell b
8.8210
Å
Cell c
9.0002
Å
α angle
113.66
°
β angle
104.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Er(CdTe2)2
K
2.00 · 22.2%
Er
1.00 · 11.1%
Cd
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.8527
eV/atom
Corrected total energy
-28.8550
eV
Raw total energy
-28.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.5831
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

K2CdTe2 KErTe2 Cd CdTe

Computed at

2022-06-19 14:27:07.832039

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: agm004563152).

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 agm004563152
data_agm004563152
_cell_length_a     4.44105
_cell_length_b     8.82099
_cell_length_c     9.00015
_cell_angle_alpha  113.65690
_cell_angle_beta   104.28353
_cell_angle_gamma  90.00000
_cell_volume       311.01120
_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 0.12627 0.57021 0.25254 1.00000
  K2 K 0.87373 0.42979 0.74746 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.68978 0.01189 0.37956 1.00000
  Cd2 Cd 0.31022 0.98811 0.62044 1.00000
  Te1 Te 0.19044 0.22990 0.38089 1.00000
  Te2 Te 0.80956 0.77010 0.61911 1.00000
  Te3 Te 0.51821 0.76886 0.03641 1.00000
  Te4 Te 0.48179 0.23114 0.96359 1.00000
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