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GePb2C

Alexandria ALEX

Alex-ID: agm002808451 · Space group: I-42d (#122)

Basic Information

Formula
GePb2C
Alex-ID
agm002808451
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
204.72
ų
Cell a
5.9782
Å
Cell b
5.9782
Å
Cell c
7.1190
Å
α angle
65.17
°
β angle
65.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GePb2C
Pb
4.00 · 50.0%
Ge
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9472
eV/atom
Formation energy
0.9472
eV/atom
Corrected total energy
-34.9385
eV
Raw total energy
-34.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1814
eV
DOS at Fermi level
0.7292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ge Pb C

Computed at

2016-12-28 16:22:46

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: agm002808451).

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 agm002808451
data_agm002808451
_cell_length_a     5.97824
_cell_length_b     5.97824
_cell_length_c     7.11902
_cell_angle_alpha  65.17309
_cell_angle_beta   65.17309
_cell_angle_gamma  90.00000
_cell_volume       204.71747
_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
  Pb1 Pb 0.56746 0.12500 0.25000 1.00000
  Pb2 Pb 0.18254 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.43254 0.75000 1.00000
  Pb4 Pb 0.87500 0.81746 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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