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RbScGe

Alexandria ALEX

Alex-ID: agm003141925 · Space group: Cm (#8)

Basic Information

Formula
RbScGe
Alex-ID
agm003141925
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
204.88
ų
Cell a
15.3728
Å
Cell b
6.4422
Å
Cell c
6.4422
Å
α angle
143.38
°
β angle
143.13
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbScGe
Sc
2.00 · 33.3%
Ge
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4667
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-24.3544
eV
Raw total energy
-24.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1485
eV
DOS at Fermi level
3.1023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2266_spg8

Decomposition

ScGe Rb

Computed at

2015-06-15 08:41:59

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: agm003141925).

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 agm003141925
data_agm003141925
_cell_length_a     15.37283
_cell_length_b     6.44223
_cell_length_c     6.44223
_cell_angle_alpha  143.38349
_cell_angle_beta   143.13345
_cell_angle_gamma  36.86655
_cell_volume       204.88333
_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 0.52775 0.63761 0.36239 1.00000
  Sc2 Sc 0.61502 0.82047 0.17953 1.00000
  Ge1 Ge 0.79180 0.23043 0.76957 1.00000
  Ge2 Ge 0.48094 0.33225 0.66775 1.00000
  Rb1 Rb 0.92811 0.80102 0.19898 1.00000
  Rb2 Rb 0.16403 0.29159 0.70841 1.00000
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