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HEAS Data Platform · Materials Science Database

Ba3Ni2Rh

Alexandria ALEX

Alex-ID: agm017482394 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Ni2Rh
Alex-ID
agm017482394
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.44
ų
Cell a
10.9880
Å
Cell b
10.9880
Å
Cell c
10.7409
Å
α angle
54.87
°
β angle
125.13
°
γ angle
157.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ni2Rh
Ba
6.00 · 50.0%
Ni
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.0503
eV/atom
Corrected total energy
-49.9789
eV
Raw total energy
-49.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.9027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2302_spg12

Decomposition

Ba4Rh Ba2NiRh Ni

Computed at

2025-04-14 23:28:09

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: agm017482394).

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 agm017482394
data_agm017482394
_cell_length_a     10.98805
_cell_length_b     10.98805
_cell_length_c     10.74088
_cell_angle_alpha  54.87042
_cell_angle_beta   125.12958
_cell_angle_gamma  157.76772
_cell_volume       397.44231
_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 0.86103 0.13897 0.45362 1.00000
  Ba2 Ba 0.13897 0.86103 0.54638 1.00000
  Ba3 Ba 0.60080 0.39920 0.81347 1.00000
  Ba4 Ba 0.39920 0.60080 0.18653 1.00000
  Ba5 Ba 0.36541 0.63459 0.80457 1.00000
  Ba6 Ba 0.63459 0.36541 0.19543 1.00000
  Ni1 Ni 0.76026 0.23974 0.06914 1.00000
  Ni2 Ni 0.23974 0.76026 0.93086 1.00000
  Ni3 Ni 0.24957 0.75043 0.43905 1.00000
  Ni4 Ni 0.75043 0.24957 0.56095 1.00000
  Rh1 Rh 0.24616 0.75384 0.18117 1.00000
  Rh2 Rh 0.75384 0.24616 0.81883 1.00000
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