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Sr2Ca4Tl

Alexandria ALEX

Alex-ID: agm017751190 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca4Tl
Alex-ID
agm017751190
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
292.40
ų
Cell a
18.1766
Å
Cell b
18.1766
Å
Cell c
18.1766
Å
α angle
167.25
°
β angle
167.25
°
γ angle
18.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca4Tl
Sr
2.00 · 28.6%
Ca
4.00 · 57.1%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.1155
eV/atom
Corrected total energy
-14.5617
eV
Raw total energy
-14.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2102
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Ca8Tl3 Sr Ca

Computed at

2025-04-30 19:53:02

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: agm017751190).

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 agm017751190
data_agm017751190
_cell_length_a     18.17664
_cell_length_b     18.17664
_cell_length_c     18.17664
_cell_angle_alpha  167.25185
_cell_angle_beta   167.25185
_cell_angle_gamma  18.06619
_cell_volume       292.39991
_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 0.05695 0.05695 0.00000 1.00000
  Sr2 Sr 0.94305 0.94305 0.00000 1.00000
  Ca1 Ca 0.21367 0.21367 0.00000 1.00000
  Ca2 Ca 0.78633 0.78633 0.00000 1.00000
  Ca3 Ca 0.35943 0.35943 0.00000 1.00000
  Ca4 Ca 0.64057 0.64057 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
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