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Ba2Zn3Rh

Alexandria ALEX

Alex-ID: agm017161813 · Space group: Cm (#8)

Basic Information

Formula
Ba2Zn3Rh
Alex-ID
agm017161813
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
159.72
ų
Cell a
6.5171
Å
Cell b
6.5171
Å
Cell c
7.6842
Å
α angle
53.15
°
β angle
126.85
°
γ angle
140.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn3Rh
Ba
2.00 · 33.3%
Zn
3.00 · 50.0%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2625
eV/atom
Corrected total energy
-16.6065
eV
Raw total energy
-16.6065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

BaZn3Rh BaZn Ba2ZnRh

Computed at

2025-04-14 15:13:23

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: agm017161813).

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 agm017161813
data_agm017161813
_cell_length_a     6.51713
_cell_length_b     6.51713
_cell_length_c     7.68422
_cell_angle_alpha  53.14667
_cell_angle_beta   126.85333
_cell_angle_gamma  140.58602
_cell_volume       159.72396
_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 0.56785 0.43215 0.82878 1.00000
  Ba2 Ba 0.43443 0.56557 0.16326 1.00000
  Zn1 Zn 0.85996 0.14004 0.41489 1.00000
  Zn2 Zn 0.76577 0.23423 0.65286 1.00000
  Zn3 Zn 0.21796 0.78204 0.36154 1.00000
  Rh1 Rh 0.12229 0.87771 0.57866 1.00000
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