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CaGe2(Te2Pb)3

Alexandria ALEX

Alex-ID: agm030087939 · Space group: C2/m (#12)

Basic Information

Formula
CaGe2(Te2Pb)3
Alex-ID
agm030087939
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.18
ų
Cell a
10.0743
Å
Cell b
10.0743
Å
Cell c
9.0408
Å
α angle
76.65
°
β angle
103.35
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe2(Te2Pb)3
Ca
1.00 · 8.3%
Ge
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-46.9342
eV
Raw total energy
-46.9342
eV

Electronic Structure

Indirect band gap
0.8883
eV
Direct band gap
0.9686
eV
DOS at Fermi level
-0.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

GeTe CaTe TePb

Computed at

2024-10-28 13:09:19

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: agm030087939).

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 agm030087939
data_agm030087939
_cell_length_a     10.07431
_cell_length_b     10.07431
_cell_length_c     9.04084
_cell_angle_alpha  76.64561
_cell_angle_beta   103.35439
_cell_angle_gamma  154.32873
_cell_volume       386.18371
_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 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.83117 0.16883 0.15515 1.00000
  Ge2 Ge 0.16883 0.83117 0.84485 1.00000
  Te1 Te 0.33337 0.66663 0.39863 1.00000
  Te2 Te 0.67269 0.32731 0.06771 1.00000
  Te3 Te 0.66663 0.33337 0.60137 1.00000
  Te4 Te 0.00841 0.99159 0.74854 1.00000
  Te5 Te 0.99159 0.00841 0.25146 1.00000
  Te6 Te 0.32731 0.67269 0.93229 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.83513 0.16487 0.65822 1.00000
  Pb3 Pb 0.16487 0.83513 0.34178 1.00000
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