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BaRhI

Alexandria ALEX

Alex-ID: agm003136286 · Space group: Amm2 (#38)

Basic Information

Formula
BaRhI
Alex-ID
agm003136286
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
203.69
ų
Cell a
4.8855
Å
Cell b
9.3164
Å
Cell c
4.6222
Å
α angle
75.52
°
β angle
90.00
°
γ angle
89.98
°

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
0.3455
eV/atom
Formation energy
-0.6452
eV/atom
Corrected total energy
-25.5201
eV
Raw total energy
-25.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
1.2263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1877_spg38

Decomposition

Ba2Rh2I Rh BaI2

Computed at

2015-04-15 16:15:38

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: agm003136286).

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 agm003136286
data_agm003136286
_cell_length_a     4.88549
_cell_length_b     9.31636
_cell_length_c     4.62216
_cell_angle_alpha  75.51955
_cell_angle_beta   90.00148
_cell_angle_gamma  89.98038
_cell_volume       203.69443
_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 0.86570 0.62731 0.30848 1.00000
  I2 I 0.86536 0.05079 0.60040 1.00000
  Rh1 Rh 0.36525 0.16354 0.54329 1.00000
  Rh2 Rh 0.86501 0.33528 0.45641 1.00000
  Ba1 Ba 0.36529 0.40058 0.92346 1.00000
  Ba2 Ba 0.36546 0.93165 0.16033 1.00000
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