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Ca2Ge(Te2Pb)3

Alexandria ALEX

Alex-ID: agm044276887 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ge(Te2Pb)3
Alex-ID
agm044276887
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.67
ų
Cell a
7.8649
Å
Cell b
7.8649
Å
Cell c
7.8898
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ge(Te2Pb)3
Ca
2.00 · 16.7%
Ge
1.00 · 8.3%
Te
6.00 · 50.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.7378
eV/atom
Corrected total energy
-47.4507
eV
Raw total energy
-47.4507
eV

Electronic Structure

Indirect band gap
0.9692
eV
Direct band gap
1.3054
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

GeTe CaTe TePb

Computed at

2024-10-28 12:16:05

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: agm044276887).

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 agm044276887
data_agm044276887
_cell_length_a     7.86491
_cell_length_b     7.86491
_cell_length_c     7.88977
_cell_angle_alpha  80.44116
_cell_angle_beta   99.55884
_cell_angle_gamma  60.00153
_cell_volume       398.66757
_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 0.33396 0.33396 0.00000 1.00000
  Ca2 Ca 0.66604 0.66604 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.39947 0.92267 0.23272 1.00000
  Te2 Te 0.24268 0.75732 0.76215 1.00000
  Te3 Te 0.60053 0.07733 0.76728 1.00000
  Te4 Te 0.07733 0.60053 0.23272 1.00000
  Te5 Te 0.75732 0.24268 0.23785 1.00000
  Te6 Te 0.92267 0.39947 0.76728 1.00000
  Pb1 Pb 0.16941 0.16941 0.50000 1.00000
  Pb2 Pb 0.83059 0.83059 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
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