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Sr2Ca3Te6Pb

Alexandria ALEX

Alex-ID: agm040731082 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ca3Te6Pb
Alex-ID
agm040731082
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.46
ų
Cell a
8.0002
Å
Cell b
8.0002
Å
Cell c
8.0238
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Te6Pb
Sr
2.00 · 16.7%
Ca
3.00 · 25.0%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.4631
eV/atom
Corrected total energy
-49.5009
eV
Raw total energy
-49.5009
eV

Electronic Structure

Indirect band gap
2.0619
eV
Direct band gap
2.4051
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

SrTe CaTe TePb

Computed at

2025-02-04 08:58:56

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: agm040731082).

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 agm040731082
data_agm040731082
_cell_length_a     8.00025
_cell_length_b     8.00025
_cell_length_c     8.02378
_cell_angle_alpha  80.43622
_cell_angle_beta   99.56378
_cell_angle_gamma  59.99713
_cell_volume       419.46407
_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
  Sr1 Sr 0.33302 0.33302 0.50000 1.00000
  Sr2 Sr 0.66698 0.66698 0.50000 1.00000
  Ca1 Ca 0.16563 0.16563 0.00000 1.00000
  Ca2 Ca 0.83437 0.83437 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.41806 0.91262 0.76214 1.00000
  Te2 Te 0.24384 0.75616 0.23906 1.00000
  Te3 Te 0.58194 0.08738 0.23786 1.00000
  Te4 Te 0.08738 0.58194 0.76214 1.00000
  Te5 Te 0.75616 0.24384 0.76094 1.00000
  Te6 Te 0.91262 0.41806 0.23786 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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