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BaRhI

Alexandria ALEX

Alex-ID: agm003136289 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
BaRhI
Alex-ID
agm003136289
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
215.47
ų
Cell a
9.0617
Å
Cell b
4.8076
Å
Cell c
5.0423
Å
α angle
89.98
°
β angle
78.78
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRhI
I
2.00 · 33.3%
Rh
2.00 · 33.3%
Ba
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3255
eV/atom
Formation energy
-0.6653
eV/atom
Corrected total energy
-25.6406
eV
Raw total energy
-25.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
1.1492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_45_spg11

Decomposition

Ba2Rh2I Rh BaI2

Computed at

2015-04-15 16:24:42

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: agm003136289).

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 agm003136289
data_agm003136289
_cell_length_a     9.06171
_cell_length_b     4.80755
_cell_length_c     5.04230
_cell_angle_alpha  89.98350
_cell_angle_beta   78.78182
_cell_angle_gamma  89.85743
_cell_volume       215.46834
_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
  I1 I 0.00384 0.38830 0.69781 1.00000
  I2 I 0.50015 0.38591 0.05059 1.00000
  Rh1 Rh 0.54128 0.88578 0.84632 1.00000
  Rh2 Rh 0.56217 0.38575 0.52598 1.00000
  Ba1 Ba 0.77419 0.88446 0.28119 1.00000
  Ba2 Ba 0.31044 0.88687 0.50202 1.00000
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