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Sr4CaTl2

Alexandria ALEX

Alex-ID: agm006016922 · Space group: R-3m (#166)

Basic Information

Formula
Sr4CaTl2
Alex-ID
agm006016922
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.07
ų
Cell a
5.8629
Å
Cell b
5.8629
Å
Cell c
9.9987
Å
α angle
72.95
°
β angle
72.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaTl2
Sr
4.00 · 57.1%
Ca
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-15.1514
eV
Raw total energy
-15.1514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
8.1083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

SrCaTl Sr8Tl3 Ca8Tl3

Computed at

2023-09-04 18:27:49

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: agm006016922).

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 agm006016922
data_agm006016922
_cell_length_a     5.86289
_cell_length_b     5.86289
_cell_length_c     9.99874
_cell_angle_alpha  72.95147
_cell_angle_beta   72.95146
_cell_angle_gamma  59.99998
_cell_volume       280.07057
_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 0.86696 0.86696 0.39911 1.00000
  Sr2 Sr 0.13304 0.13304 0.60089 1.00000
  Sr3 Sr 0.61227 0.61227 0.16319 1.00000
  Sr4 Sr 0.38773 0.38773 0.83681 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74135 0.74135 0.77595 1.00000
  Tl2 Tl 0.25865 0.25865 0.22405 1.00000
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