Navigation

HEAS Data Platform · Materials Science Database

Ba2Cd6NiRh

Alexandria ALEX

Alex-ID: agm004928601 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2Cd6NiRh
Alex-ID
agm004928601
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
280.71
ų
Cell a
7.3427
Å
Cell b
7.3431
Å
Cell c
7.3517
Å
α angle
60.05
°
β angle
60.05
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd6NiRh
Ba
2.00 · 20.0%
Cd
6.00 · 60.0%
Ni
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2096
eV/atom
Corrected total energy
-24.6180
eV
Raw total energy
-24.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba3Cd11 BaCd2 BaCd3Rh2 Ni

Computed at

2022-07-27 18:11:03.718357

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: agm004928601).

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 agm004928601
data_agm004928601
_cell_length_a     7.34268
_cell_length_b     7.34313
_cell_length_c     7.35173
_cell_angle_alpha  60.05021
_cell_angle_beta   60.05205
_cell_angle_gamma  90.00740
_cell_volume       280.70649
_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 0.75004 0.25012 0.49984 1.00000
  Ba2 Ba 0.24996 0.74989 0.50016 1.00000
  Cd1 Cd 0.25513 0.25513 0.48955 1.00000
  Cd2 Cd 0.74473 0.74476 0.99987 1.00000
  Cd3 Cd 0.25535 0.74479 0.00001 1.00000
  Cd4 Cd 0.74465 0.25520 1.00000 1.00000
  Cd5 Cd 0.25526 0.25524 0.00013 1.00000
  Cd6 Cd 0.74487 0.74487 0.51045 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 1.00000 1.00000 0.00000 1.00000
Get direct link