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Sc4GeO

Alexandria ALEX

Alex-ID: agm003755877 · Space group: C2/c (#15)

Basic Information

Formula
Sc4GeO
Alex-ID
agm003755877
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.30
ų
Cell a
5.0755
Å
Cell b
6.6094
Å
Cell c
7.3484
Å
α angle
105.87
°
β angle
110.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4GeO
Sc
8.00 · 66.7%
Ge
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-1.3289
eV/atom
Corrected total energy
-85.7497
eV
Raw total energy
-84.3451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1947_spg15

Decomposition

Sc5Ge3 Sc Sc2O3

Computed at

2022-04-18 20:29:59.574136

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: agm003755877).

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 agm003755877
data_agm003755877
_cell_length_a     5.07548
_cell_length_b     6.60937
_cell_length_c     7.34844
_cell_angle_alpha  105.86872
_cell_angle_beta   110.20915
_cell_angle_gamma  89.99514
_cell_volume       221.29741
_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 0.42058 0.07925 0.79140 1.00000
  Sc2 Sc 0.62908 0.42079 0.20865 1.00000
  Sc3 Sc 0.57942 0.92075 0.20860 1.00000
  Sc4 Sc 0.37092 0.57921 0.79135 1.00000
  Sc5 Sc 0.82321 0.79808 0.61664 1.00000
  Sc6 Sc 0.20667 0.70196 0.38352 1.00000
  Sc7 Sc 0.17679 0.20192 0.38336 1.00000
  Sc8 Sc 0.79333 0.29804 0.61648 1.00000
  Ge1 Ge 0.95748 0.74995 0.00006 1.00000
  Ge2 Ge 0.04252 0.25005 0.99994 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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