Navigation

HEAS Data Platform · Materials Science Database

Ba2NiSn2Rh

Alexandria ALEX

Alex-ID: agm044998057 · Space group: Ibam (#72)

Basic Information

Formula
Ba2NiSn2Rh
Alex-ID
agm044998057
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
352.28
ų
Cell a
9.2888
Å
Cell b
9.2888
Å
Cell c
9.2888
Å
α angle
138.60
°
β angle
137.79
°
γ angle
60.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NiSn2Rh
Ba
4.00 · 33.3%
Ni
2.00 · 16.7%
Sn
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.4790
eV/atom
Corrected total energy
-55.7206
eV
Raw total energy
-55.7206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4325
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

BaSn BaSnRh Ni

Computed at

2025-03-29 17:59:29

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: agm044998057).

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 agm044998057
data_agm044998057
_cell_length_a     9.28879
_cell_length_b     9.28879
_cell_length_c     9.28879
_cell_angle_alpha  138.60474
_cell_angle_beta   137.78520
_cell_angle_gamma  60.60703
_cell_volume       352.27874
_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 0.89779 0.65607 0.24172 1.00000
  Ba2 Ba 0.10221 0.34393 0.75828 1.00000
  Ba3 Ba 0.58564 0.84393 0.74172 1.00000
  Ba4 Ba 0.41436 0.15607 0.25828 1.00000
  Ni1 Ni 0.00000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.75000 0.75000 1.00000
  Sn1 Sn 0.31279 0.57829 0.73450 1.00000
  Sn2 Sn 0.84379 0.07829 0.76550 1.00000
  Sn3 Sn 0.15621 0.92171 0.23450 1.00000
  Sn4 Sn 0.68721 0.42171 0.26550 1.00000
  Rh1 Rh 0.50000 0.25000 0.75000 1.00000
  Rh2 Rh 0.50000 0.75000 0.25000 1.00000
Get direct link