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Ca2GeTe4Pb

Alexandria ALEX

Alex-ID: agm050764671 · Space group: Fmm2 (#42)

Basic Information

Formula
Ca2GeTe4Pb
Alex-ID
agm050764671
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
262.25
ų
Cell a
7.8233
Å
Cell b
7.7989
Å
Cell c
6.4244
Å
α angle
65.92
°
β angle
65.52
°
γ angle
48.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GeTe4Pb
Ca
2.00 · 25.0%
Ge
1.00 · 12.5%
Te
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.9300
eV/atom
Corrected total energy
-32.3365
eV
Raw total energy
-32.3365
eV

Electronic Structure

Indirect band gap
1.0132
eV
Direct band gap
1.3171
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

GeTe CaTe TePb

Computed at

2024-10-28 12:13:22

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: agm050764671).

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 agm050764671
data_agm050764671
_cell_length_a     7.82329
_cell_length_b     7.79890
_cell_length_c     6.42442
_cell_angle_alpha  65.91585
_cell_angle_beta   65.51936
_cell_angle_gamma  48.56478
_cell_volume       262.24991
_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 0.19382 0.30618 0.19382 1.00000
  Ca2 Ca 0.69382 0.80618 0.69382 1.00000
  Ge1 Ge 0.90124 0.09876 0.90124 1.00000
  Te1 Te 0.93491 0.06509 0.46195 1.00000
  Te2 Te 0.46195 0.53805 0.93491 1.00000
  Te3 Te 0.18272 0.29706 0.70294 1.00000
  Te4 Te 0.70294 0.81728 0.18272 1.00000
  Pb1 Pb 0.42922 0.57078 0.42922 1.00000
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