Navigation

HEAS Data Platform · Materials Science Database

Ni2GeRh3

Alexandria ALEX

Alex-ID: agm005705599 · Space group: Cmmm (#65)

Basic Information

Formula
Ni2GeRh3
Alex-ID
agm005705599
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.40
ų
Cell a
3.9789
Å
Cell b
6.3622
Å
Cell c
6.6292
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2GeRh3
Ni
4.00 · 33.3%
Ge
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-78.0588
eV
Raw total energy
-78.0588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.4625
Total magnetisation
4.4222
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

GeRh2 Ni Rh

Computed at

2023-08-29 19:28:50.352745

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: agm005705599).

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 agm005705599
data_agm005705599
_cell_length_a     3.97891
_cell_length_b     6.36224
_cell_length_c     6.62923
_cell_angle_alpha  90.00226
_cell_angle_beta   90.00722
_cell_angle_gamma  71.77817
_cell_volume       159.40227
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.32570 0.34860 0.50000 1.00000
  Ni4 Ni 0.67430 0.65140 0.50000 1.00000
  Ge1 Ge 0.35082 0.29836 1.00000 1.00000
  Ge2 Ge 0.64918 0.70164 0.00000 1.00000
  Rh1 Rh 0.83172 0.33697 0.76194 1.00000
  Rh2 Rh 0.49983 1.00000 0.26592 1.00000
  Rh3 Rh 0.16828 0.66303 0.23806 1.00000
  Rh4 Rh 0.83131 0.33697 0.23806 1.00000
  Rh5 Rh 0.16869 0.66303 0.76194 1.00000
  Rh6 Rh 0.50017 0.00000 0.73408 1.00000
Get direct link