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Ba2In3Ru2

Alexandria ALEX

Alex-ID: agm002236044 · Space group: C2/m (#12)

Basic Information

Formula
Ba2In3Ru2
Alex-ID
agm002236044
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.53
ų
Cell a
4.3688
Å
Cell b
6.2573
Å
Cell c
7.9469
Å
α angle
71.27
°
β angle
74.03
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In3Ru2
Ru
2.00 · 28.6%
Ba
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2599
eV/atom
Formation energy
-0.0545
eV/atom
Corrected total energy
-31.0875
eV
Raw total energy
-31.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ba3In5 BaIn Ru

Computed at

2018-06-30 19:32:04

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: agm002236044).

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 agm002236044
data_agm002236044
_cell_length_a     4.36881
_cell_length_b     6.25728
_cell_length_c     7.94689
_cell_angle_alpha  71.26830
_cell_angle_beta   74.03373
_cell_angle_gamma  69.58093
_cell_volume       189.52840
_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
  Ru1 Ru 0.11728 0.97138 0.79387 1.00000
  Ru2 Ru 0.88272 0.02862 0.20613 1.00000
  Ba1 Ba 0.14171 0.48482 0.23254 1.00000
  Ba2 Ba 0.85829 0.51518 0.76746 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.34927 0.86257 0.43906 1.00000
  In3 In 0.65073 0.13743 0.56094 1.00000
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