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Ba4Rh3C5

Alexandria ALEX

Alex-ID: agm002202249 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Rh3C5
Alex-ID
agm002202249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.12
ų
Cell a
4.1770
Å
Cell b
6.4009
Å
Cell c
10.8961
Å
α angle
74.05
°
β angle
78.95
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Rh3C5
C
5.00 · 41.7%
Rh
3.00 · 25.0%
Ba
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-76.7368
eV
Raw total energy
-76.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_8_spg12

Decomposition

Ba3Rh BaRh BaC6

Computed at

2018-07-17 10:06:24

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: agm002202249).

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 agm002202249
data_agm002202249
_cell_length_a     4.17698
_cell_length_b     6.40091
_cell_length_c     10.89610
_cell_angle_alpha  74.05429
_cell_angle_beta   78.95307
_cell_angle_gamma  70.96000
_cell_volume       263.11661
_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
  C1 C 0.60098 0.48724 0.31077 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.33950 0.71026 0.61110 1.00000
  C4 C 0.66050 0.28974 0.38890 1.00000
  C5 C 0.39902 0.51276 0.68923 1.00000
  Rh1 Rh 0.46187 0.23725 0.83880 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.53813 0.76275 0.16120 1.00000
  Ba1 Ba 0.90356 0.80064 0.39239 1.00000
  Ba2 Ba 0.25057 0.34288 0.15587 1.00000
  Ba3 Ba 0.74943 0.65712 0.84413 1.00000
  Ba4 Ba 0.09644 0.19936 0.60761 1.00000
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