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K2GeHRh6

Alexandria ALEX

Alex-ID: agm007177216 · Space group: P1 (#1)

Basic Information

Formula
K2GeHRh6
Alex-ID
agm007177216
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.59
ų
Cell a
6.6070
Å
Cell b
5.3306
Å
Cell c
6.1885
Å
α angle
100.52
°
β angle
115.51
°
γ angle
103.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GeHRh6
K
2.00 · 20.0%
Ge
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3462
eV/atom
Formation energy
0.1390
eV/atom
Corrected total energy
-52.7806
eV
Raw total energy
-52.7806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1281_spg160

Decomposition

K3H6Rh GeRh2 K Rh

Computed at

2024-06-24 12:03:12.148625

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: agm007177216).

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 agm007177216
data_agm007177216
_cell_length_a     6.60700
_cell_length_b     5.33062
_cell_length_c     6.18854
_cell_angle_alpha  100.52004
_cell_angle_beta   115.50601
_cell_angle_gamma  103.82884
_cell_volume       180.59261
_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
  K1 K 0.72252 0.41655 0.98807 1.00000
  K2 K 0.49507 0.81351 0.02617 1.00000
  Ge1 Ge 0.08917 0.11730 0.97159 1.00000
  H1 H 0.40689 0.35162 0.56103 1.00000
  Rh1 Rh 0.01895 0.25271 0.58004 1.00000
  Rh2 Rh 0.66385 0.90600 0.58153 1.00000
  Rh3 Rh 0.23752 0.51630 0.37068 1.00000
  Rh4 Rh 0.62497 0.37186 0.45596 1.00000
  Rh5 Rh 0.22130 0.99885 0.37213 1.00000
  Rh6 Rh 0.01978 0.75531 0.59281 1.00000
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