Navigation

HEAS Data Platform · Materials Science Database

Zr6Ni2Rh

Alexandria ALEX

Alex-ID: agm005803513 · Space group: Immm (#71)

Basic Information

Formula
Zr6Ni2Rh
Alex-ID
agm005803513
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.77
ų
Cell a
7.7215
Å
Cell b
7.7215
Å
Cell c
7.7215
Å
α angle
101.22
°
β angle
112.43
°
γ angle
115.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Ni2Rh
Zr
12.00 · 66.7%
Ni
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-146.6315
eV
Raw total energy
-146.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
22.0250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr2Ni Zr2Rh

Computed at

2023-07-09 00:08:11.709030

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: agm005803513).

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 agm005803513
data_agm005803513
_cell_length_a     7.72147
_cell_length_b     7.72146
_cell_length_c     7.72147
_cell_angle_alpha  101.21945
_cell_angle_beta   112.43263
_cell_angle_gamma  115.07700
_cell_volume       348.76889
_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
  Zr1 Zr 0.51665 0.70602 0.81063 1.00000
  Zr2 Zr 0.48335 0.29398 0.18937 1.00000
  Zr3 Zr 0.10461 0.29398 0.81063 1.00000
  Zr4 Zr 0.89540 0.70602 0.18937 1.00000
  Zr5 Zr 0.80807 0.76530 0.57337 1.00000
  Zr6 Zr 0.19193 0.23470 0.42663 1.00000
  Zr7 Zr 0.19193 0.76530 0.95724 1.00000
  Zr8 Zr 0.80807 0.23470 0.04276 1.00000
  Zr9 Zr 0.70408 0.37429 0.67021 1.00000
  Zr10 Zr 0.29592 0.62571 0.32979 1.00000
  Zr11 Zr 0.29592 0.96613 0.67021 1.00000
  Zr12 Zr 0.70408 0.03387 0.32979 1.00000
  Ni1 Ni 0.50000 0.37424 0.87424 1.00000
  Ni2 Ni 0.50000 0.62576 0.12576 1.00000
  Ni3 Ni 0.65047 0.00000 0.65047 1.00000
  Ni4 Ni 0.34953 1.00000 0.34953 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link