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GeRh

Alexandria ALEX

Alex-ID: agm010177599 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
GeRh
Alex-ID
agm010177599
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
244.02
ų
Cell a
4.9771
Å
Cell b
4.7890
Å
Cell c
10.2379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeRh
Ge
8.00 · 50.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-101.5556
eV
Raw total energy
-101.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.2918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2233_spg19

Decomposition

GeRh

Computed at

2024-03-05 01:30:07.025154

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: agm010177599).

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 agm010177599
data_agm010177599
_cell_length_a     4.97714
_cell_length_b     4.78898
_cell_length_c     10.23787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.02381
_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
  Ge1 Ge 0.24542 0.47522 0.06072 1.00000
  Ge2 Ge 0.74542 0.02478 0.93928 1.00000
  Ge3 Ge 0.75458 0.97522 0.43928 1.00000
  Ge4 Ge 0.25458 0.52478 0.56072 1.00000
  Ge5 Ge 0.33220 0.00431 0.74510 1.00000
  Ge6 Ge 0.83220 0.49569 0.25490 1.00000
  Ge7 Ge 0.66780 0.50431 0.75490 1.00000
  Ge8 Ge 0.16780 0.99569 0.24510 1.00000
  Rh1 Rh 0.74575 0.52703 0.00952 1.00000
  Rh2 Rh 0.24575 0.97297 0.99048 1.00000
  Rh3 Rh 0.25425 0.02703 0.49048 1.00000
  Rh4 Rh 0.75425 0.47297 0.50952 1.00000
  Rh5 Rh 0.16131 0.49665 0.80678 1.00000
  Rh6 Rh 0.66131 0.00335 0.19322 1.00000
  Rh7 Rh 0.83869 0.99665 0.69322 1.00000
  Rh8 Rh 0.33869 0.50335 0.30678 1.00000
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