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SrTl2Cd3

Alexandria ALEX

Alex-ID: agm005807554 · Space group: C2/m (#12)

Basic Information

Formula
SrTl2Cd3
Alex-ID
agm005807554
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.40
ų
Cell a
4.7239
Å
Cell b
8.5168
Å
Cell c
9.6763
Å
α angle
103.57
°
β angle
104.82
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTl2Cd3
Sr
2.00 · 16.7%
Tl
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-19.9959
eV
Raw total energy
-19.9959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.6313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_882_spg12

Decomposition

SrTl5 Sr3Cd11 Tl

Computed at

2023-08-25 03:13:40.834507

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: agm005807554).

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 agm005807554
data_agm005807554
_cell_length_a     4.72387
_cell_length_b     8.51679
_cell_length_c     9.67627
_cell_angle_alpha  103.56544
_cell_angle_beta   104.81532
_cell_angle_gamma  106.13128
_cell_volume       341.40227
_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 0.02897 0.89046 0.16878 1.00000
  Sr2 Sr 0.97103 0.10954 0.83122 1.00000
  Tl1 Tl 0.31899 0.76964 0.87563 1.00000
  Tl2 Tl 0.68101 0.23036 0.12437 1.00000
  Tl3 Tl 0.35436 0.14168 0.57036 1.00000
  Tl4 Tl 0.64564 0.85832 0.42964 1.00000
  Cd1 Cd 0.33030 0.54459 0.11347 1.00000
  Cd2 Cd 0.64897 0.65439 0.65095 1.00000
  Cd3 Cd 0.99840 0.60349 0.39070 1.00000
  Cd4 Cd 0.00160 0.39651 0.60930 1.00000
  Cd5 Cd 0.35103 0.34561 0.34905 1.00000
  Cd6 Cd 0.66970 0.45541 0.88653 1.00000
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