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Sr7(TlCd)2

Alexandria ALEX

Alex-ID: agm003322985 · Space group: Cmmm (#65)

Basic Information

Formula
Sr7(TlCd)2
Alex-ID
agm003322985
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
473.51
ų
Cell a
7.6976
Å
Cell b
8.5826
Å
Cell c
7.6976
Å
α angle
89.99
°
β angle
111.39
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(TlCd)2
Sr
7.00 · 63.6%
Tl
2.00 · 18.2%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-19.7129
eV
Raw total energy
-19.7129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
10.8924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Sr2Tl Sr4TlCd Sr3TlCd2

Computed at

2022-01-26 17:50:48.619325

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: agm003322985).

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 agm003322985
data_agm003322985
_cell_length_a     7.69763
_cell_length_b     8.58257
_cell_length_c     7.69763
_cell_angle_alpha  89.99433
_cell_angle_beta   111.39394
_cell_angle_gamma  90.00567
_cell_volume       473.50536
_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 0.99978 0.28097 0.50034 1.00000
  Sr2 Sr 0.50034 0.71903 0.99978 1.00000
  Sr3 Sr 0.00022 0.71903 0.49966 1.00000
  Sr4 Sr 0.49966 0.28097 0.00022 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.50023 0.74344 0.49977 1.00000
  Sr7 Sr 0.49977 0.25656 0.50023 1.00000
  Tl1 Tl 0.82676 0.50000 0.82676 1.00000
  Tl2 Tl 0.17324 0.50000 0.17324 1.00000
  Cd1 Cd 0.70695 0.99998 0.29305 1.00000
  Cd2 Cd 0.29305 0.00002 0.70695 1.00000
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