Sr2Tl12Cd

Alexandria ALEX

Alex-ID: agm005778585 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Sr2Tl12Cd

Alex-ID

agm005778585

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

993.68

Å³

Cell a

7.0380

Cell b

7.0380

Cell c

20.0607

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Tl12Cd

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

Energy & Stability

Energy above hull

0.0893

eV/atom

Formation energy

-0.0535

eV/atom

Corrected total energy

-67.0021

Raw total energy

-67.0021

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0092

DOS at Fermi level

14.2109

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_69_spg125

Decomposition

SrTl5 Sr3Cd11 Tl

Computed at

2023-07-18 03:50:32.573788

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: agm005778585).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005778585
data_agm005778585
_cell_length_a     7.03801
_cell_length_b     7.03801
_cell_length_c     20.06066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       993.67620
_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 0.50000 0.00000 0.25415 1.00000
  Sr2 Sr 0.00000 0.50000 0.25415 1.00000
  Sr3 Sr 0.00000 0.50000 0.74585 1.00000
  Sr4 Sr 0.50000 0.00000 0.74585 1.00000
  Tl1 Tl 0.50000 0.50000 0.80610 1.00000
  Tl2 Tl 0.00000 0.00000 0.80610 1.00000
  Tl3 Tl 0.74936 0.75064 0.90638 1.00000
  Tl4 Tl 0.24936 0.74936 0.90638 1.00000
  Tl5 Tl 0.00000 0.00000 0.34166 1.00000
  Tl6 Tl 0.25064 0.75064 0.09362 1.00000
  Tl7 Tl 0.83425 0.33425 0.56759 1.00000
  Tl8 Tl 0.50000 0.50000 0.34166 1.00000
  Tl9 Tl 0.25064 0.24936 0.90638 1.00000
  Tl10 Tl 0.75064 0.74936 0.09362 1.00000
  Tl11 Tl 0.33425 0.16575 0.56759 1.00000
  Tl12 Tl 0.66575 0.16575 0.43241 1.00000
  Tl13 Tl 0.00000 0.00000 0.65834 1.00000
  Tl14 Tl 0.16575 0.33425 0.43241 1.00000
  Tl15 Tl 0.24936 0.25064 0.09362 1.00000
  Tl16 Tl 0.83425 0.66575 0.43241 1.00000
  Tl17 Tl 0.66575 0.83425 0.56759 1.00000
  Tl18 Tl 0.00000 0.00000 0.19390 1.00000
  Tl19 Tl 0.16575 0.66575 0.56759 1.00000
  Tl20 Tl 0.50000 0.50000 0.65834 1.00000
  Tl21 Tl 0.75064 0.25064 0.90638 1.00000
  Tl22 Tl 0.50000 0.50000 0.19390 1.00000
  Tl23 Tl 0.33425 0.83425 0.43241 1.00000
  Tl24 Tl 0.74936 0.24936 0.09362 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000

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