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SrCaTl2

Alexandria ALEX

Alex-ID: agm002812615 · Space group: I-42d (#122)

Basic Information

Formula
SrCaTl2
Alex-ID
agm002812615
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
291.27
ų
Cell a
8.8078
Å
Cell b
8.8078
Å
Cell c
7.2722
Å
α angle
52.73
°
β angle
52.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaTl2
Sr
2.00 · 25.0%
Tl
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3034
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-17.9198
eV
Raw total energy
-17.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
7.4990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

SrCaTl2

Computed at

2016-12-17 00:59:27

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: agm002812615).

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 agm002812615
data_agm002812615
_cell_length_a     8.80784
_cell_length_b     8.80784
_cell_length_c     7.27223
_cell_angle_alpha  52.72936
_cell_angle_beta   52.72936
_cell_angle_gamma  90.00000
_cell_volume       291.26688
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.60845 0.12500 0.25000 1.00000
  Tl2 Tl 0.14155 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.39155 0.75000 1.00000
  Tl4 Tl 0.87500 0.85845 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
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