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ScGeRh

Alexandria ALEX

Alex-ID: agm002354530 · Space group: Cmcm (#63)

Basic Information

Formula
ScGeRh
Alex-ID
agm002354530
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
100.36
ų
Cell a
3.9884
Å
Cell b
4.2706
Å
Cell c
6.2115
Å
α angle
90.00
°
β angle
108.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGeRh
Sc
2.00 · 33.3%
Ge
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-0.8061
eV/atom
Corrected total energy
-41.4372
eV
Raw total energy
-41.4372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
2.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

ScGeRh

Computed at

2019-02-05 07:06:10

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: agm002354530).

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 agm002354530
data_agm002354530
_cell_length_a     3.98844
_cell_length_b     4.27059
_cell_length_c     6.21152
_cell_angle_alpha  90.00214
_cell_angle_beta   108.44878
_cell_angle_gamma  89.99745
_cell_volume       100.36337
_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
  Sc1 Sc 0.90805 0.24773 0.81368 1.00000
  Sc2 Sc 0.09957 0.74778 0.18948 1.00000
  Ge1 Ge 0.61470 0.24786 0.21996 1.00000
  Ge2 Ge 0.39317 0.74779 0.78337 1.00000
  Rh1 Rh 0.24923 0.24771 0.49184 1.00000
  Rh2 Rh 0.75844 0.74768 0.51136 1.00000
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