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Ca3Te4Pb

Alexandria ALEX

Alex-ID: agm006020009 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Te4Pb
Alex-ID
agm006020009
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
268.08
ų
Cell a
4.5504
Å
Cell b
7.9043
Å
Cell c
7.9043
Å
α angle
70.55
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Te4Pb
Pb
1.00 · 12.5%
Ca
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.3257
eV/atom
Corrected total energy
-32.8865
eV
Raw total energy
-32.8865
eV

Electronic Structure

Indirect band gap
2.0443
eV
Direct band gap
2.0443
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

TePb CaTe

Computed at

2023-09-15 04:00:09.722870

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: agm006020009).

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 agm006020009
data_agm006020009
_cell_length_a     4.55039
_cell_length_b     7.90429
_cell_length_c     7.90429
_cell_angle_alpha  70.55439
_cell_angle_beta   89.99325
_cell_angle_gamma  89.99325
_cell_volume       268.08112
_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 0.49999 0.50019 0.99989 1.00000
  Ca1 Ca 0.49997 0.00016 0.49992 1.00000
  Ca2 Ca 0.99993 0.00007 0.00004 1.00000
  Ca3 Ca 0.99995 0.50005 0.50001 1.00000
  Te1 Te 0.99997 0.75635 0.74374 1.00000
  Te2 Te 0.50008 0.75272 0.25268 1.00000
  Te3 Te 0.99997 0.24397 0.25612 1.00000
  Te4 Te 0.49980 0.24741 0.74736 1.00000
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