Navigation

HEAS Data Platform · Materials Science Database

Ba2Bi2Rh2N

Alexandria ALEX

Alex-ID: agm024349647 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Bi2Rh2N
Alex-ID
agm024349647
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.02
ų
Cell a
6.7083
Å
Cell b
6.7083
Å
Cell c
8.1171
Å
α angle
57.13
°
β angle
122.87
°
γ angle
140.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Bi2Rh2N
Ba
2.00 · 28.6%
Bi
2.00 · 28.6%
Rh
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.5589
eV/atom
Corrected total energy
-38.1748
eV
Raw total energy
-38.1748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_474_spg5

Decomposition

Ba5Bi4 BaBi2Rh BaN2 Rh

Computed at

2025-02-07 12:17:55

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: agm024349647).

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 agm024349647
data_agm024349647
_cell_length_a     6.70825
_cell_length_b     6.70825
_cell_length_c     8.11709
_cell_angle_alpha  57.12539
_cell_angle_beta   122.87461
_cell_angle_gamma  140.17235
_cell_volume       191.02488
_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 0.44201 0.55799 0.67823 1.00000
  Ba2 Ba 0.55799 0.44201 0.32177 1.00000
  Bi1 Bi 0.81884 0.18116 0.90323 1.00000
  Bi2 Bi 0.18116 0.81884 0.09677 1.00000
  Rh1 Rh 0.83311 0.16689 0.26397 1.00000
  Rh2 Rh 0.16689 0.83311 0.73603 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
Get direct link