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Sr2CaTl7Pb2

Alexandria ALEX

Alex-ID: agm004593676 · Space group: C2/m (#12)

Basic Information

Formula
Sr2CaTl7Pb2
Alex-ID
agm004593676
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.28
ų
Cell a
4.8364
Å
Cell b
4.8364
Å
Cell c
17.2724
Å
α angle
78.70
°
β angle
78.70
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaTl7Pb2
Sr
2.00 · 16.7%
Ca
1.00 · 8.3%
Tl
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-32.1062
eV
Raw total energy
-32.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sr4CaTl15 CaTl2Pb Sr2(TlPb)3

Computed at

2022-06-25 10:13:44.729362

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: agm004593676).

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 agm004593676
data_agm004593676
_cell_length_a     4.83635
_cell_length_b     4.83635
_cell_length_c     17.27239
_cell_angle_alpha  78.70323
_cell_angle_beta   78.70323
_cell_angle_gamma  89.64918
_cell_volume       388.28456
_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 0.77828 0.77828 0.32467 1.00000
  Sr2 Sr 0.22172 0.22172 0.67533 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.24896 0.24896 0.47268 1.00000
  Tl3 Tl 0.75104 0.75104 0.52732 1.00000
  Tl4 Tl 0.89136 0.39273 0.15090 1.00000
  Tl5 Tl 0.39273 0.89136 0.15090 1.00000
  Tl6 Tl 0.60727 0.10864 0.84910 1.00000
  Tl7 Tl 0.10864 0.60727 0.84910 1.00000
  Pb1 Pb 0.69727 0.69727 0.71384 1.00000
  Pb2 Pb 0.30273 0.30273 0.28616 1.00000
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