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BaIn2(SnRu)4

Alexandria ALEX

Alex-ID: agm020109412 · Space group: I-42m (#121)

Basic Information

Formula
BaIn2(SnRu)4
Alex-ID
agm020109412
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
250.79
ų
Cell a
7.0163
Å
Cell b
7.0163
Å
Cell c
7.0163
Å
α angle
118.10
°
β angle
118.10
°
γ angle
93.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2(SnRu)4
Ba
1.00 · 9.1%
In
2.00 · 18.2%
Sn
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-62.2714
eV
Raw total energy
-62.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8734
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

BaInSn Ba(Sn2Ru)3 In3Ru Ru

Computed at

2025-02-06 11:13:39

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: agm020109412).

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 agm020109412
data_agm020109412
_cell_length_a     7.01629
_cell_length_b     7.01629
_cell_length_c     7.01629
_cell_angle_alpha  118.09971
_cell_angle_beta   118.09971
_cell_angle_gamma  93.32417
_cell_volume       250.79383
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.01069 0.01069 0.61753 1.00000
  Sn2 Sn 0.39316 0.39316 0.38247 1.00000
  Sn3 Sn 0.98931 0.60684 0.00000 1.00000
  Sn4 Sn 0.60684 0.98931 0.00000 1.00000
  Ru1 Ru 0.94057 0.23649 0.00000 1.00000
  Ru2 Ru 0.23649 0.94057 0.00000 1.00000
  Ru3 Ru 0.05943 0.05943 0.29592 1.00000
  Ru4 Ru 0.76351 0.76351 0.70408 1.00000
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