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Sc8GeRh2

Alexandria ALEX

Alex-ID: agm006010384 · Space group: Cm (#8)

Basic Information

Formula
Sc8GeRh2
Alex-ID
agm006010384
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
238.51
ų
Cell a
5.0462
Å
Cell b
7.3955
Å
Cell c
7.3955
Å
α angle
114.77
°
β angle
99.52
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8GeRh2
Sc
8.00 · 72.7%
Ge
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-74.8755
eV
Raw total energy
-74.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9990
Total magnetisation
0.9660
μB

Additional Information

Prototype ID

AB2C8_1977_spg12

Decomposition

Sc11Rh4 Sc57Rh13 Sc5Ge3

Computed at

2023-09-30 00:43:58

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: agm006010384).

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 agm006010384
data_agm006010384
_cell_length_a     5.04623
_cell_length_b     7.39547
_cell_length_c     7.39547
_cell_angle_alpha  114.76971
_cell_angle_beta   99.51973
_cell_angle_gamma  99.51974
_cell_volume       238.51248
_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 0.57764 0.33362 0.08587 1.00000
  Sc2 Sc 0.57764 0.08587 0.33362 1.00000
  Sc3 Sc 0.18817 0.38893 0.38893 1.00000
  Sc4 Sc 0.99773 0.23112 0.76968 1.00000
  Sc5 Sc 0.99773 0.76968 0.23112 1.00000
  Sc6 Sc 0.80776 0.61898 0.61898 1.00000
  Sc7 Sc 0.40632 0.92112 0.67182 1.00000
  Sc8 Sc 0.40632 0.67182 0.92112 1.00000
  Ge1 Ge 0.03805 0.00233 0.00233 1.00000
  Rh1 Rh 0.50115 0.70050 0.30995 1.00000
  Rh2 Rh 0.50115 0.30995 0.70050 1.00000
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