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ScGe(H3Rh)2

Alexandria ALEX

Alex-ID: agm007887980 · Space group: C2/c (#15)

Basic Information

Formula
ScGe(H3Rh)2
Alex-ID
agm007887980
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
183.21
ų
Cell a
6.1136
Å
Cell b
6.1136
Å
Cell c
5.3563
Å
α angle
74.81
°
β angle
74.81
°
γ angle
95.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGe(H3Rh)2
Sc
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-95.1839
eV
Raw total energy
-95.1839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_423_spg15

Decomposition

ScH6Rh GeRh

Computed at

2024-03-05 19:30:09.426706

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: agm007887980).

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 agm007887980
data_agm007887980
_cell_length_a     6.11357
_cell_length_b     6.11357
_cell_length_c     5.35626
_cell_angle_alpha  74.81078
_cell_angle_beta   74.81078
_cell_angle_gamma  95.98642
_cell_volume       183.20847
_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 0.86093 0.13907 0.75000 1.00000
  Sc2 Sc 0.13907 0.86093 0.25000 1.00000
  Ge1 Ge 0.27165 0.72835 0.75000 1.00000
  Ge2 Ge 0.72835 0.27165 0.25000 1.00000
  H1 H 0.47021 0.04325 0.90117 1.00000
  H2 H 0.95675 0.52979 0.59883 1.00000
  H3 H 0.52979 0.95675 0.09883 1.00000
  H4 H 0.04325 0.47021 0.40117 1.00000
  H5 H 0.15667 0.18986 0.91549 1.00000
  H6 H 0.81014 0.84333 0.58451 1.00000
  H7 H 0.84333 0.81014 0.08451 1.00000
  H8 H 0.18986 0.15667 0.41549 1.00000
  H9 H 0.60980 0.35264 0.56897 1.00000
  H10 H 0.64736 0.39020 0.93103 1.00000
  H11 H 0.39020 0.64736 0.43103 1.00000
  H12 H 0.35264 0.60980 0.06897 1.00000
  Rh1 Rh 0.14900 0.36772 0.14358 1.00000
  Rh2 Rh 0.63228 0.85100 0.35642 1.00000
  Rh3 Rh 0.85100 0.63228 0.85642 1.00000
  Rh4 Rh 0.36772 0.14900 0.64358 1.00000
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