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ScGe2

Alexandria ALEX

Alex-ID: agm002238892 · Space group: C2/m (#12)

Basic Information

Formula
ScGe2
Alex-ID
agm002238892
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.81
ų
Cell a
3.9616
Å
Cell b
3.9616
Å
Cell c
8.9611
Å
α angle
76.55
°
β angle
76.55
°
γ angle
63.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGe2
Sc
2.00 · 33.3%
Ge
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.3646
eV/atom
Corrected total energy
-33.3203
eV
Raw total energy
-33.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
2.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_143_spg166

Decomposition

ScGe2

Computed at

2023-03-26 18:15:36.234668

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: agm002238892).

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 agm002238892
data_agm002238892
_cell_length_a     3.96161
_cell_length_b     3.96161
_cell_length_c     8.96113
_cell_angle_alpha  76.54703
_cell_angle_beta   76.54703
_cell_angle_gamma  63.25398
_cell_volume       120.81359
_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 0.07140 0.07140 0.77308 1.00000
  Sc2 Sc 0.92860 0.92860 0.22692 1.00000
  Ge1 Ge 0.19538 0.19538 0.43025 1.00000
  Ge2 Ge 0.80462 0.80462 0.56975 1.00000
  Ge3 Ge 0.34361 0.34361 0.95485 1.00000
  Ge4 Ge 0.65639 0.65639 0.04515 1.00000
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