Sr(ThIn4)3

Alexandria ALEX

Alex-ID: agm045441892 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Sr(ThIn4)3

Alex-ID

agm045441892

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

431.94

Å³

Cell a

4.7506

Cell b

4.7506

Cell c

19.1395

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(ThIn4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0121

eV/atom

Formation energy

-0.3115

eV/atom

Corrected total energy

-62.1768

Raw total energy

-62.1768

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.9220

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ThIn3 SrIn2 In

Computed at

2025-03-13 01:11:46

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: agm045441892).

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 agm045441892
data_agm045441892
_cell_length_a     4.75060
_cell_length_b     4.75060
_cell_length_c     19.13946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.94250
_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 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.25360 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.74640 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.25046 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.74954 1.00000
  In5 In 0.50000 0.00000 0.12721 1.00000
  In6 In 0.50000 0.00000 0.37587 1.00000
  In7 In 0.50000 0.00000 0.62413 1.00000
  In8 In 0.50000 0.00000 0.87279 1.00000
  In9 In 0.00000 0.50000 0.12721 1.00000
  In10 In 0.00000 0.50000 0.37587 1.00000
  In11 In 0.00000 0.50000 0.62413 1.00000
  In12 In 0.00000 0.50000 0.87279 1.00000

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