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Zn12Ge4Rh

Alexandria ALEX

Alex-ID: agm099469745 · Space group: P1 (#1)

Basic Information

Formula
Zn12Ge4Rh
Alex-ID
agm099469745
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.72
ų
Cell a
3.9933
Å
Cell b
9.0452
Å
Cell c
7.8828
Å
α angle
89.53
°
β angle
90.10
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn12Ge4Rh
Zn
12.00 · 70.6%
Ge
4.00 · 23.5%
Rh
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-40.2260
eV
Raw total energy
-40.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Zn53Rh7 Zn Ge

Computed at

2025-04-21 13:48:08

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: agm099469745).

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 agm099469745
data_agm099469745
_cell_length_a     3.99334
_cell_length_b     9.04518
_cell_length_c     7.88278
_cell_angle_alpha  89.53426
_cell_angle_beta   90.09669
_cell_angle_gamma  89.86759
_cell_volume       284.71912
_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
  Zn1 Zn 0.50185 0.03938 0.75034 1.00000
  Zn2 Zn 0.51183 0.04252 0.27703 1.00000
  Zn3 Zn 0.49764 0.47706 0.74024 1.00000
  Zn4 Zn 0.49925 0.46540 0.27291 1.00000
  Zn5 Zn 0.49600 0.82833 0.02226 1.00000
  Zn6 Zn 0.49450 0.76835 0.35043 1.00000
  Zn7 Zn 0.50070 0.25215 0.98742 1.00000
  Zn8 Zn 0.50535 0.26047 0.50565 1.00000
  Zn9 Zn 0.99662 0.70578 0.87053 1.00000
  Zn10 Zn 0.99554 0.65895 0.19347 1.00000
  Zn11 Zn 0.00373 0.24286 0.71226 1.00000
  Zn12 Zn 0.00712 0.24293 0.29170 1.00000
  Ge1 Ge 0.00206 0.05316 0.01561 1.00000
  Ge2 Ge 0.99641 0.92280 0.54712 1.00000
  Ge3 Ge 0.99950 0.42934 0.99862 1.00000
  Ge4 Ge 0.99570 0.59883 0.53672 1.00000
  Rh1 Rh 0.49621 0.76169 0.67768 1.00000
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