Navigation

HEAS Data Platform · Materials Science Database

Ba4InRh2

Alexandria ALEX

Alex-ID: agm096130186 · Space group: Cm (#8)

Basic Information

Formula
Ba4InRh2
Alex-ID
agm096130186
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
267.29
ų
Cell a
5.2808
Å
Cell b
5.2702
Å
Cell c
9.9957
Å
α angle
105.34
°
β angle
94.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4InRh2
Ba
4.00 · 57.1%
In
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-26.5999
eV
Raw total energy
-26.5999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6194_spg38

Decomposition

BaInRh Ba4Rh Ba3InRh2

Computed at

2025-04-11 12:55:58

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: agm096130186).

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 agm096130186
data_agm096130186
_cell_length_a     5.28082
_cell_length_b     5.27017
_cell_length_c     9.99573
_cell_angle_alpha  105.33722
_cell_angle_beta   94.75641
_cell_angle_gamma  90.00127
_cell_volume       267.28828
_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 0.79103 0.43842 0.80625 1.00000
  Ba2 Ba 0.67025 0.22385 0.37489 1.00000
  Ba3 Ba 0.23209 0.85800 0.64561 1.00000
  Ba4 Ba 0.11893 0.62256 0.17207 1.00000
  In1 In 0.50299 0.03860 0.00561 1.00000
  Rh1 Rh 0.99767 0.02307 0.97517 1.00000
  Rh2 Rh 0.18705 0.29550 0.52040 1.00000
Get direct link