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BaIn2(SnRh)4

Alexandria ALEX

Alex-ID: agm020030296 · Space group: I-42m (#121)

Basic Information

Formula
BaIn2(SnRh)4
Alex-ID
agm020030296
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
248.45
ų
Cell a
7.0109
Å
Cell b
7.0109
Å
Cell c
7.0109
Å
α angle
118.64
°
β angle
118.64
°
γ angle
92.37
°

Composition

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

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5302
eV/atom
Corrected total energy
-58.7118
eV
Raw total energy
-58.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
3.9993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

BaIn2(SnRh)4

Computed at

2024-09-25 02:45:15.353916

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: agm020030296).

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 agm020030296
data_agm020030296
_cell_length_a     7.01086
_cell_length_b     7.01086
_cell_length_c     7.01086
_cell_angle_alpha  118.64019
_cell_angle_beta   118.64019
_cell_angle_gamma  92.37186
_cell_volume       248.44666
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.12070 0.48393 0.00000 1.00000
  Sn2 Sn 0.48393 0.12070 0.00000 1.00000
  Sn3 Sn 0.87930 0.87930 0.36324 1.00000
  Sn4 Sn 0.51607 0.51607 0.63676 1.00000
  Rh1 Rh 0.24915 0.24915 0.67106 1.00000
  Rh2 Rh 0.57808 0.57808 0.32894 1.00000
  Rh3 Rh 0.75085 0.42192 0.00000 1.00000
  Rh4 Rh 0.42192 0.75085 0.00000 1.00000
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