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BaRhI

Alexandria ALEX

Alex-ID: agm003136284 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaRhI
Alex-ID
agm003136284
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.06
ų
Cell a
4.2065
Å
Cell b
6.8574
Å
Cell c
6.8882
Å
α angle
89.46
°
β angle
89.90
°
γ angle
107.91
°

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
0.3706
eV/atom
Formation energy
-0.6202
eV/atom
Corrected total energy
-25.3697
eV
Raw total energy
-25.3696
eV

Electronic Structure

Indirect band gap
0.1458
eV
Direct band gap
0.4552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1850_spg12

Decomposition

Ba2Rh2I Rh BaI2

Computed at

2015-04-15 16:07:06

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: agm003136284).

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 agm003136284
data_agm003136284
_cell_length_a     4.20652
_cell_length_b     6.85741
_cell_length_c     6.88822
_cell_angle_alpha  89.46444
_cell_angle_beta   89.90094
_cell_angle_gamma  107.90825
_cell_volume       189.05917
_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 0.17108 0.53370 0.02774 1.00000
  I2 I 0.38937 0.96938 0.47273 1.00000
  Rh1 Rh 0.98496 0.16124 0.64055 1.00000
  Rh2 Rh 0.57535 0.34173 0.85996 1.00000
  Ba1 Ba 0.65543 0.50434 0.47120 1.00000
  Ba2 Ba 0.90521 0.99876 0.02933 1.00000
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