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Ca4Te5Pb

Alexandria ALEX

Alex-ID: agm006100992 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Te5Pb
Alex-ID
agm006100992
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
333.24
ų
Cell a
4.5495
Å
Cell b
4.5495
Å
Cell c
16.4183
Å
α angle
97.96
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Te5Pb
Ca
4.00 · 40.0%
Te
5.00 · 50.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.3951
eV/atom
Corrected total energy
-41.3764
eV
Raw total energy
-41.3764
eV

Electronic Structure

Indirect band gap
1.7088
eV
Direct band gap
1.7092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

TePb CaTe

Computed at

2023-10-10 18:10:40

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: agm006100992).

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 agm006100992
data_agm006100992
_cell_length_a     4.54949
_cell_length_b     4.54949
_cell_length_c     16.41828
_cell_angle_alpha  97.96393
_cell_angle_beta   97.96393
_cell_angle_gamma  90.00000
_cell_volume       333.23665
_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 0.39935 0.39935 0.79870 1.00000
  Ca2 Ca 0.79914 0.79914 0.59829 1.00000
  Ca3 Ca 0.20086 0.20086 0.40171 1.00000
  Ca4 Ca 0.60065 0.60065 0.20130 1.00000
  Te1 Te 0.10151 0.10151 0.20302 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.89849 0.89849 0.79698 1.00000
  Te4 Te 0.29984 0.29984 0.59967 1.00000
  Te5 Te 0.70016 0.70016 0.40033 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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