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Ca5Te6Pb

Alexandria ALEX

Alex-ID: agm034272939 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Te6Pb
Alex-ID
agm034272939
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.06
ų
Cell a
10.1678
Å
Cell b
10.1678
Å
Cell c
9.1052
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Te6Pb
Ca
5.00 · 41.7%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.4338
eV/atom
Corrected total energy
-49.7746
eV
Raw total energy
-49.7746
eV

Electronic Structure

Indirect band gap
1.8388
eV
Direct band gap
1.9608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TePb CaTe

Computed at

2024-12-04 23:54:04

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: agm034272939).

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 agm034272939
data_agm034272939
_cell_length_a     10.16776
_cell_length_b     10.16776
_cell_length_c     9.10523
_cell_angle_alpha  77.07392
_cell_angle_beta   102.92608
_cell_angle_gamma  154.17933
_cell_volume       399.05883
_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 0.00000 1.00000
  Ca2 Ca 0.16517 0.83483 0.33261 1.00000
  Ca3 Ca 0.83483 0.16517 0.66739 1.00000
  Ca4 Ca 0.16738 0.83262 0.83393 1.00000
  Ca5 Ca 0.83262 0.16738 0.16607 1.00000
  Te1 Te 0.66902 0.33098 0.58470 1.00000
  Te2 Te 0.33346 0.66654 0.91668 1.00000
  Te3 Te 0.33098 0.66902 0.41530 1.00000
  Te4 Te 0.99928 0.00072 0.24335 1.00000
  Te5 Te 0.00072 0.99928 0.75665 1.00000
  Te6 Te 0.66654 0.33346 0.08332 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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