ScGe2Rh

Alexandria ALEX

Alex-ID: agm002184476 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

ScGe2Rh

Alex-ID

agm002184476

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

802.09

Å³

Cell a

8.2063

Cell b

9.3262

Cell c

10.4803

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ScGe2Rh

12.00 · 25.0%

24.00 · 50.0%

12.00 · 25.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7729

eV/atom

Corrected total energy

-312.1117

Raw total energy

-312.1117

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0280

DOS at Fermi level

22.3982

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2_205_spg55

Decomposition

ScGe2Rh

Computed at

2018-05-22 04:58:26

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: agm002184476).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm002184476
data_agm002184476
_cell_length_a     8.20627
_cell_length_b     9.32618
_cell_length_c     10.48028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       802.08878
_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 0.00000 0.33624 0.32099 1.00000
  Sc2 Sc 0.00000 0.66376 0.67901 1.00000
  Sc3 Sc 0.00000 0.83624 0.17901 1.00000
  Sc4 Sc 0.00000 0.16376 0.82099 1.00000
  Sc5 Sc 0.23316 0.67488 0.95076 1.00000
  Sc6 Sc 0.23316 0.32512 0.04924 1.00000
  Sc7 Sc 0.76684 0.17488 0.54924 1.00000
  Sc8 Sc 0.76684 0.82512 0.45076 1.00000
  Sc9 Sc 0.76684 0.32512 0.04924 1.00000
  Sc10 Sc 0.76684 0.67488 0.95076 1.00000
  Sc11 Sc 0.23316 0.82512 0.45076 1.00000
  Sc12 Sc 0.23316 0.17488 0.54924 1.00000
  Ge1 Ge 0.50000 0.51078 0.11978 1.00000
  Ge2 Ge 0.50000 0.48922 0.88022 1.00000
  Ge3 Ge 0.50000 0.01078 0.38022 1.00000
  Ge4 Ge 0.50000 0.98922 0.61978 1.00000
  Ge5 Ge 0.00000 0.03907 0.38250 1.00000
  Ge6 Ge 0.00000 0.96093 0.61750 1.00000
  Ge7 Ge 0.00000 0.53907 0.11750 1.00000
  Ge8 Ge 0.00000 0.46093 0.88250 1.00000
  Ge9 Ge 0.50000 0.13820 0.09768 1.00000
  Ge10 Ge 0.50000 0.86180 0.90232 1.00000
  Ge11 Ge 0.50000 0.63820 0.40232 1.00000
  Ge12 Ge 0.50000 0.36180 0.59768 1.00000
  Ge13 Ge 0.65215 0.33790 0.32234 1.00000
  Ge14 Ge 0.65215 0.66210 0.67766 1.00000
  Ge15 Ge 0.34785 0.83790 0.17766 1.00000
  Ge16 Ge 0.34785 0.16210 0.82234 1.00000
  Ge17 Ge 0.34785 0.66210 0.67766 1.00000
  Ge18 Ge 0.34785 0.33790 0.32234 1.00000
  Ge19 Ge 0.65215 0.16210 0.82234 1.00000
  Ge20 Ge 0.65215 0.83790 0.17766 1.00000
  Ge21 Ge 0.00000 0.36791 0.60454 1.00000
  Ge22 Ge 0.00000 0.63209 0.39546 1.00000
  Ge23 Ge 0.00000 0.86791 0.89546 1.00000
  Ge24 Ge 0.00000 0.13209 0.10454 1.00000
  Rh1 Rh 0.75397 0.00000 0.00000 1.00000
  Rh2 Rh 0.24603 0.50000 0.50000 1.00000
  Rh3 Rh 0.24603 0.00000 0.00000 1.00000
  Rh4 Rh 0.75397 0.50000 0.50000 1.00000
  Rh5 Rh 0.25641 0.08904 0.26088 1.00000
  Rh6 Rh 0.25641 0.91096 0.73912 1.00000
  Rh7 Rh 0.74359 0.58904 0.23912 1.00000
  Rh8 Rh 0.74359 0.41096 0.76088 1.00000
  Rh9 Rh 0.74359 0.91096 0.73912 1.00000
  Rh10 Rh 0.74359 0.08904 0.26088 1.00000
  Rh11 Rh 0.25641 0.41096 0.76088 1.00000
  Rh12 Rh 0.25641 0.58904 0.23912 1.00000

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