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K3Pa(CdTe3)2

Alexandria ALEX

Alex-ID: agm004634992 · Space group: C2/m (#12)

Basic Information

Formula
K3Pa(CdTe3)2
Alex-ID
agm004634992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.64
ų
Cell a
7.7159
Å
Cell b
7.7159
Å
Cell c
8.6559
Å
α angle
98.50
°
β angle
98.50
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pa(CdTe3)2
K
3.00 · 25.0%
Pa
1.00 · 8.3%
Cd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.7793
eV/atom
Corrected total energy
-42.8540
eV
Raw total energy
-42.8540
eV

Electronic Structure

Indirect band gap
0.8880
eV
Direct band gap
0.8927
eV
DOS at Fermi level
-0.1795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3PaTe4 CdTe

Computed at

2022-06-27 13:38:15.061387

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: agm004634992).

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 agm004634992
data_agm004634992
_cell_length_a     7.71589
_cell_length_b     7.71589
_cell_length_c     8.65590
_cell_angle_alpha  98.49716
_cell_angle_beta   98.49716
_cell_angle_gamma  120.14623
_cell_volume       425.63525
_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 0.16885 0.83115 0.50000 1.00000
  K2 K 0.83115 0.16885 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33421 0.66579 0.00000 1.00000
  Cd2 Cd 0.66579 0.33421 0.00000 1.00000
  Te1 Te 0.93132 0.60311 0.79516 1.00000
  Te2 Te 0.74125 0.74125 0.20633 1.00000
  Te3 Te 0.06868 0.39689 0.20484 1.00000
  Te4 Te 0.60311 0.93132 0.79516 1.00000
  Te5 Te 0.25875 0.25875 0.79367 1.00000
  Te6 Te 0.39689 0.06868 0.20484 1.00000
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