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KIn(Te2Pb)2

Alexandria ALEX

Alex-ID: agm004780225 · Space group: Imma (#74)

Basic Information

Formula
KIn(Te2Pb)2
Alex-ID
agm004780225
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
556.54
ų
Cell a
9.2151
Å
Cell b
9.2151
Å
Cell c
9.1657
Å
α angle
119.82
°
β angle
119.82
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(Te2Pb)2
K
2.00 · 12.5%
In
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-0.4141
eV/atom
Corrected total energy
-54.3366
eV
Raw total energy
-54.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
8.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KInTe2 TePb

Computed at

2022-07-16 16:46:16.779195

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: agm004780225).

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 agm004780225
data_agm004780225
_cell_length_a     9.21507
_cell_length_b     9.21508
_cell_length_c     9.16571
_cell_angle_alpha  119.82433
_cell_angle_beta   119.82425
_cell_angle_gamma  89.28868
_cell_volume       556.54076
_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 0.00000 0.50000 0.00001 1.00000
  K2 K 1.00000 0.50000 0.49999 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.24938 0.77356 0.01146 1.00000
  Te2 Te 0.72644 0.25062 0.48854 1.00000
  Te3 Te 0.27356 0.74937 0.51146 1.00000
  Te4 Te 0.75063 0.22644 0.98854 1.00000
  Te5 Te 0.74498 0.75498 0.99012 1.00000
  Te6 Te 0.74502 0.75502 0.50988 1.00000
  Te7 Te 0.25497 0.24498 0.49012 1.00000
  Te8 Te 0.25501 0.24502 0.00988 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
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