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Sc3Ge2

Alexandria ALEX

Alex-ID: agm003286604 · Space group: Immm (#71)

Basic Information

Formula
Sc3Ge2
Alex-ID
agm003286604
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
101.51
ų
Cell a
4.1661
Å
Cell b
5.4561
Å
Cell c
5.4561
Å
α angle
67.02
°
β angle
67.56
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ge2
Sc
3.00 · 60.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.6987
eV/atom
Corrected total energy
-31.7231
eV
Raw total energy
-31.7231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.3407
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

A2B3_769_spg71

Decomposition

Sc5Ge3 Sc5Ge4

Computed at

2022-01-15 16:38:31.585195

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: agm003286604).

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 agm003286604
data_agm003286604
_cell_length_a     4.16614
_cell_length_b     5.45613
_cell_length_c     5.45613
_cell_angle_alpha  67.01678
_cell_angle_beta   67.55567
_cell_angle_gamma  67.55567
_cell_volume       101.50590
_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 0.00000 0.00000 1.00000
  Sc2 Sc 0.80433 0.69567 0.69567 1.00000
  Sc3 Sc 0.19567 0.30433 0.30433 1.00000
  Ge1 Ge 0.50000 0.28619 0.71381 1.00000
  Ge2 Ge 0.50000 0.71381 0.28619 1.00000
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