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HEAS Data Platform · Materials Science Database

K3Ge5Te12

Alexandria ALEX

Alex-ID: agm001250436 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K3Ge5Te12
Alex-ID
agm001250436
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,827.95
ų
Cell a
15.4300
Å
Cell b
15.4300
Å
Cell c
15.4300
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge5Te12
K
12.00 · 15.0%
Ge
20.00 · 25.0%
Te
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-0.1336
eV/atom
Corrected total energy
-267.0647
eV
Raw total energy
-267.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
79.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

K2Te5 K3GeTe3 GeTe

Computed at

2021-07-04 12:26:04.420124

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: agm001250436).

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 agm001250436
data_agm001250436
_cell_length_a     15.42995
_cell_length_b     15.42995
_cell_length_c     15.42995
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2827.95231
_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 0.75000 0.37500 0.12500 1.00000
  K2 K 0.87500 0.75000 0.12500 1.00000
  K3 K 0.37500 0.75000 0.62500 1.00000
  K4 K 0.25000 0.12500 0.37500 1.00000
  K5 K 0.87500 0.12500 0.25000 1.00000
  K6 K 0.37500 0.62500 0.25000 1.00000
  K7 K 0.62500 0.37500 0.75000 1.00000
  K8 K 0.12500 0.87500 0.75000 1.00000
  K9 K 0.75000 0.87500 0.62500 1.00000
  K10 K 0.62500 0.25000 0.37500 1.00000
  K11 K 0.12500 0.25000 0.87500 1.00000
  K12 K 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  Te1 Te 0.70539 0.10928 0.02391 1.00000
  Te2 Te 0.31853 0.52391 0.41463 1.00000
  Te3 Te 0.97609 0.39072 0.29461 1.00000
  Te4 Te 0.52391 0.20539 0.10928 1.00000
  Te5 Te 0.59611 0.70539 0.68147 1.00000
  Te6 Te 0.97609 0.58537 0.18147 1.00000
  Te7 Te 0.31853 0.79461 0.40389 1.00000
  Te8 Te 0.08537 0.90389 0.10928 1.00000
  Te9 Te 0.58537 0.97609 0.68147 1.00000
  Te10 Te 0.70539 0.59611 0.18147 1.00000
  Te11 Te 0.79461 0.47609 0.39072 1.00000
  Te12 Te 0.81853 0.91463 0.02391 1.00000
  Te13 Te 0.10928 0.70539 0.52391 1.00000
  Te14 Te 0.39072 0.41463 0.09611 1.00000
  Te15 Te 0.09611 0.91463 0.39072 1.00000
  Te16 Te 0.40389 0.10928 0.58537 1.00000
  Te17 Te 0.09611 0.18147 0.20539 1.00000
  Te18 Te 0.47609 0.68147 0.08537 1.00000
  Te19 Te 0.81853 0.90389 0.29461 1.00000
  Te20 Te 0.10928 0.40389 0.08537 1.00000
  Te21 Te 0.39072 0.97609 0.79461 1.00000
  Te22 Te 0.58537 0.60928 0.40389 1.00000
  Te23 Te 0.91463 0.81853 0.52391 1.00000
  Te24 Te 0.79461 0.31853 0.90389 1.00000
  Te25 Te 0.41463 0.39072 0.59611 1.00000
  Te26 Te 0.08537 0.18147 0.47609 1.00000
  Te27 Te 0.20539 0.68147 0.09611 1.00000
  Te28 Te 0.18147 0.09611 0.70539 1.00000
  Te29 Te 0.60928 0.02391 0.20539 1.00000
  Te30 Te 0.89072 0.59611 0.91463 1.00000
  Te31 Te 0.52391 0.31853 0.91463 1.00000
  Te32 Te 0.59611 0.89072 0.41463 1.00000
  Te33 Te 0.90389 0.81853 0.79461 1.00000
  Te34 Te 0.90389 0.08537 0.60928 1.00000
  Te35 Te 0.89072 0.29461 0.47609 1.00000
  Te36 Te 0.18147 0.08537 0.97609 1.00000
  Te37 Te 0.60928 0.58537 0.90389 1.00000
  Te38 Te 0.41463 0.02391 0.31853 1.00000
  Te39 Te 0.29461 0.40389 0.81853 1.00000
  Te40 Te 0.20539 0.52391 0.60928 1.00000
  Te41 Te 0.91463 0.09611 0.89072 1.00000
  Te42 Te 0.68147 0.20539 0.59611 1.00000
  Te43 Te 0.47609 0.79461 0.89072 1.00000
  Te44 Te 0.02391 0.41463 0.81853 1.00000
  Te45 Te 0.40389 0.29461 0.31853 1.00000
  Te46 Te 0.02391 0.60928 0.70539 1.00000
  Te47 Te 0.68147 0.47609 0.58537 1.00000
  Te48 Te 0.29461 0.89072 0.97609 1.00000
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