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Ca3Ge(Te2Pb)4

Alexandria ALEX

Alex-ID: agm044189270 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Ge(Te2Pb)4
Alex-ID
agm044189270
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.29
ų
Cell a
9.1357
Å
Cell b
9.1357
Å
Cell c
9.1357
Å
α angle
59.77
°
β angle
59.77
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ge(Te2Pb)4
Ca
3.00 · 18.8%
Ge
1.00 · 6.3%
Te
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.8021
eV/atom
Corrected total energy
-63.4243
eV
Raw total energy
-63.4243
eV

Electronic Structure

Indirect band gap
0.7204
eV
Direct band gap
1.0668
eV
DOS at Fermi level
-0.0168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

GeTe CaTe TePb

Computed at

2024-10-28 12:17:03

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: agm044189270).

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 agm044189270
data_agm044189270
_cell_length_a     9.13570
_cell_length_b     9.13570
_cell_length_c     9.13570
_cell_angle_alpha  59.76617
_cell_angle_beta   59.76617
_cell_angle_gamma  59.76617
_cell_volume       536.28891
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24086 0.24086 0.75332 1.00000
  Te2 Te 0.75332 0.24086 0.24086 1.00000
  Te3 Te 0.25304 0.25304 0.25304 1.00000
  Te4 Te 0.24086 0.75332 0.24086 1.00000
  Te5 Te 0.75914 0.24668 0.75914 1.00000
  Te6 Te 0.74696 0.74696 0.74696 1.00000
  Te7 Te 0.24668 0.75914 0.75914 1.00000
  Te8 Te 0.75914 0.75914 0.24668 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
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