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Ba6AsRh2

Alexandria ALEX

Alex-ID: agm005757930 · Space group: C2/m (#12)

Basic Information

Formula
Ba6AsRh2
Alex-ID
agm005757930
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
415.89
ų
Cell a
4.6872
Å
Cell b
9.1218
Å
Cell c
10.1475
Å
α angle
99.59
°
β angle
103.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AsRh2
Ba
6.00 · 66.7%
As
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.3927
eV/atom
Corrected total energy
-34.4234
eV
Raw total energy
-34.4234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_161_spg12

Decomposition

Ba3Rh Ba20As13 BaRh

Computed at

2023-07-06 12:13:03.846020

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: agm005757930).

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 agm005757930
data_agm005757930
_cell_length_a     4.68721
_cell_length_b     9.12176
_cell_length_c     10.14752
_cell_angle_alpha  99.59461
_cell_angle_beta   103.35320
_cell_angle_gamma  90.00000
_cell_volume       415.89324
_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 0.33506 0.88400 0.67012 1.00000
  Ba2 Ba 0.00960 0.24612 0.01920 1.00000
  Ba3 Ba 0.67461 0.57615 0.34922 1.00000
  Ba4 Ba 0.99040 0.75388 0.98080 1.00000
  Ba5 Ba 0.66494 0.11600 0.32988 1.00000
  Ba6 Ba 0.32539 0.42385 0.65078 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83670 0.65619 0.67340 1.00000
  Rh2 Rh 0.16330 0.34381 0.32660 1.00000
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