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Ba6InRh2

Alexandria ALEX

Alex-ID: agm005664556 · Space group: Immm (#71)

Basic Information

Formula
Ba6InRh2
Alex-ID
agm005664556
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
706.67
ų
Cell a
9.7380
Å
Cell b
9.7380
Å
Cell c
9.7380
Å
α angle
104.68
°
β angle
113.40
°
γ angle
110.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InRh2
Ba
12.00 · 66.7%
In
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-61.5093
eV
Raw total energy
-61.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
17.6926
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

BaInRh Ba4Rh BaIn

Computed at

2023-07-09 07:52:51.639945

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: agm005664556).

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 agm005664556
data_agm005664556
_cell_length_a     9.73803
_cell_length_b     9.73802
_cell_length_c     9.73802
_cell_angle_alpha  104.67681
_cell_angle_beta   113.39817
_cell_angle_gamma  110.45765
_cell_volume       706.66903
_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 0.53171 0.82373 0.70798 1.00000
  Ba2 Ba 0.46829 0.17627 0.29202 1.00000
  Ba3 Ba 0.11575 0.82373 0.29202 1.00000
  Ba4 Ba 0.88425 0.17627 0.70798 1.00000
  Ba5 Ba 0.80198 0.03807 0.23609 1.00000
  Ba6 Ba 0.19802 0.96193 0.76391 1.00000
  Ba7 Ba 0.19802 0.43411 0.23609 1.00000
  Ba8 Ba 0.80198 0.56589 0.76391 1.00000
  Ba9 Ba 0.67712 0.33681 0.01392 1.00000
  Ba10 Ba 0.32289 0.66319 0.98608 1.00000
  Ba11 Ba 0.32288 0.33681 0.65969 1.00000
  Ba12 Ba 0.67712 0.66319 0.34031 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.11869 0.61869 1.00000
  Rh2 Rh 0.50000 0.88131 0.38131 1.00000
  Rh3 Rh 0.68100 0.68100 0.00000 1.00000
  Rh4 Rh 0.31900 0.31900 0.00000 1.00000
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