Sr(SmTl4)3

Alexandria ALEX

Alex-ID: agm047092575 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Sr(SmTl4)3

Alex-ID

agm047092575

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

456.15

Å³

Cell a

4.8417

Cell b

4.8417

Cell c

19.4584

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(SmTl4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0094

eV/atom

Formation energy

-0.2743

eV/atom

Corrected total energy

-48.6444

Raw total energy

-48.6444

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.3360

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

SrTl5 SrTl2 SmTl3

Computed at

2024-11-09 01:39:16.285444

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: agm047092575).

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 agm047092575
data_agm047092575
_cell_length_a     4.84174
_cell_length_b     4.84174
_cell_length_c     19.45844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.15271
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.25778 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.74222 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.25252 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.00000 0.74748 1.00000
  Tl5 Tl 0.00000 0.50000 0.13139 1.00000
  Tl6 Tl 0.00000 0.50000 0.37786 1.00000
  Tl7 Tl 0.00000 0.50000 0.62214 1.00000
  Tl8 Tl 0.00000 0.50000 0.86861 1.00000
  Tl9 Tl 0.50000 0.00000 0.13139 1.00000
  Tl10 Tl 0.50000 0.00000 0.37786 1.00000
  Tl11 Tl 0.50000 0.00000 0.62214 1.00000
  Tl12 Tl 0.50000 0.00000 0.86861 1.00000

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