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Ba4RhI

Alexandria ALEX

Alex-ID: agm005759181 · Space group: C2/c (#15)

Basic Information

Formula
Ba4RhI
Alex-ID
agm005759181
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
587.88
ų
Cell a
7.7063
Å
Cell b
8.1445
Å
Cell c
10.8593
Å
α angle
111.04
°
β angle
109.75
°
γ angle
92.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4RhI
Ba
8.00 · 66.7%
Rh
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.5132
eV/atom
Corrected total energy
-39.3432
eV
Raw total energy
-39.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.4924
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_1293_spg15

Decomposition

Ba6Rh Ba4Rh Ba3RhI2

Computed at

2023-07-31 05:13:59.527750

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: agm005759181).

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 agm005759181
data_agm005759181
_cell_length_a     7.70627
_cell_length_b     8.14450
_cell_length_c     10.85932
_cell_angle_alpha  111.03785
_cell_angle_beta   109.74880
_cell_angle_gamma  92.58703
_cell_volume       587.88004
_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 0.20876 0.86957 0.88458 1.00000
  Ba2 Ba 0.67582 0.51501 0.88458 1.00000
  Ba3 Ba 0.88799 0.74634 0.33370 1.00000
  Ba4 Ba 0.11201 0.25366 0.66630 1.00000
  Ba5 Ba 0.55429 0.91263 0.66630 1.00000
  Ba6 Ba 0.32418 0.48499 0.11542 1.00000
  Ba7 Ba 0.44571 0.08737 0.33370 1.00000
  Ba8 Ba 0.79124 0.13043 0.11542 1.00000
  Rh1 Rh 0.44339 0.19339 0.88677 1.00000
  Rh2 Rh 0.55661 0.80661 0.11323 1.00000
  I1 I 0.22027 0.47027 0.44055 1.00000
  I2 I 0.77973 0.52973 0.55945 1.00000
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