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SrCa(TlAg)2

Alexandria ALEX

Alex-ID: agm047359097 · Space group: P-3m1 (#164)

Basic Information

Formula
SrCa(TlAg)2
Alex-ID
agm047359097
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.52
ų
Cell a
5.0163
Å
Cell b
5.0163
Å
Cell c
7.5496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa(TlAg)2
Sr
1.00 · 16.7%
Ca
1.00 · 16.7%
Tl
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.2998
eV/atom
Corrected total energy
-15.9254
eV
Raw total energy
-15.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
4.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Sr2Tl3Ag SrCa2Tl3 Ca2Ag7 CaTl

Computed at

2025-04-16 13:12:28

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: agm047359097).

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 agm047359097
data_agm047359097
_cell_length_a     5.01628
_cell_length_b     5.01628
_cell_length_c     7.54959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.51955
_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 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.77445 1.00000
  Tl2 Tl 0.33333 0.66667 0.22555 1.00000
  Ag1 Ag 0.66667 0.33333 0.22000 1.00000
  Ag2 Ag 0.33333 0.66667 0.78000 1.00000
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