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BaNaRh

Alexandria ALEX

Alex-ID: agm013489412 · Space group: R-3m (#166)

Basic Information

Formula
BaNaRh
Alex-ID
agm013489412
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.13
ų
Cell a
14.1098
Å
Cell b
14.1098
Å
Cell c
14.1098
Å
α angle
18.04
°
β angle
18.04
°
γ angle
18.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaRh
Ba
2.00 · 33.3%
Na
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-21.7750
eV
Raw total energy
-21.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.6108
Total magnetisation
0.7416
μB

Additional Information

Prototype ID

ABC_10904_spg164

Decomposition

Na BaRh

Computed at

2025-02-27 12:42:40

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: agm013489412).

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 agm013489412
data_agm013489412
_cell_length_a     14.10976
_cell_length_b     14.10976
_cell_length_c     14.10976
_cell_angle_alpha  18.03626
_cell_angle_beta   18.03626
_cell_angle_gamma  18.03626
_cell_volume       235.13400
_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 0.55044 0.55044 0.55044 1.00000
  Ba2 Ba 0.44956 0.44956 0.44956 1.00000
  Na1 Na 0.30192 0.30192 0.30192 1.00000
  Na2 Na 0.69808 0.69808 0.69808 1.00000
  Rh1 Rh 0.16667 0.16667 0.16667 1.00000
  Rh2 Rh 0.83333 0.83333 0.83333 1.00000
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