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SrTlBiPb2

Alexandria ALEX

Alex-ID: agm005000091 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrTlBiPb2
Alex-ID
agm005000091
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.21
ų
Cell a
6.6796
Å
Cell b
6.5087
Å
Cell c
9.2452
Å
α angle
110.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTlBiPb2
Sr
2.00 · 20.0%
Tl
2.00 · 20.0%
Bi
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.1471
eV/atom
Corrected total energy
-32.1776
eV
Raw total energy
-32.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0877
eV
DOS at Fermi level
4.5575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1538_spg63

Decomposition

Tl2Pb7 Sr2Bi3 TlPb Sr11TlBi9

Computed at

2022-07-05 04:10:17.721938

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: agm005000091).

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 agm005000091
data_agm005000091
_cell_length_a     6.67958
_cell_length_b     6.50869
_cell_length_c     9.24521
_cell_angle_alpha  110.60991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.21404
_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 0.25000 0.66408 0.32816 1.00000
  Sr2 Sr 0.75000 0.33592 0.67184 1.00000
  Tl1 Tl 0.25000 0.85651 0.71302 1.00000
  Tl2 Tl 0.75000 0.14349 0.28698 1.00000
  Bi1 Bi 0.75000 0.66598 0.33197 1.00000
  Bi2 Bi 0.25000 0.33402 0.66803 1.00000
  Pb1 Pb 0.50000 0.24853 0.00000 1.00000
  Pb2 Pb 0.00000 0.75147 1.00000 1.00000
  Pb3 Pb 0.50000 0.75147 1.00000 1.00000
  Pb4 Pb 0.00000 0.24853 0.00000 1.00000
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