Navigation

HEAS Data Platform · Materials Science Database

Na2Ge4Rh5

Alexandria ALEX

Alex-ID: agm003365243 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Ge4Rh5
Alex-ID
agm003365243
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
204.46
ų
Cell a
5.8015
Å
Cell b
5.8658
Å
Cell c
7.4965
Å
α angle
78.97
°
β angle
67.24
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ge4Rh5
Na
2.00 · 18.2%
Ge
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.4189
eV/atom
Corrected total energy
-62.4722
eV
Raw total energy
-62.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Na(Ge2Rh3)2 NaGeRh Na(GeRh)2

Computed at

2022-02-05 08:55:29.475913

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: agm003365243).

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 agm003365243
data_agm003365243
_cell_length_a     5.80146
_cell_length_b     5.86582
_cell_length_c     7.49648
_cell_angle_alpha  78.96842
_cell_angle_beta   67.23543
_cell_angle_gamma  60.36229
_cell_volume       204.45920
_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
  Na1 Na 0.88098 1.00000 0.23804 1.00000
  Na2 Na 0.11902 0.00000 0.76196 1.00000
  Ge1 Ge 0.47664 0.30893 0.73779 1.00000
  Ge2 Ge 0.52336 0.69107 0.26221 1.00000
  Ge3 Ge 0.21443 0.30893 0.26221 1.00000
  Ge4 Ge 0.78557 0.69107 0.73779 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
Get direct link