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HEAS Data Platform · Materials Science Database

Y(ScGe)2

Alexandria ALEX

Alex-ID: agm003387293 · Space group: C2/c (#15)

Basic Information

Formula
Y(ScGe)2
Alex-ID
agm003387293
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
246.23
ų
Cell a
7.1143
Å
Cell b
7.1143
Å
Cell c
5.7982
Å
α angle
110.83
°
β angle
110.83
°
γ angle
96.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ScGe)2
Y
2.00 · 20.0%
Sc
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3630
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-61.8147
eV
Raw total energy
-61.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
9.0456
Total magnetisation
0.1572
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

Sc5Ge3 Y2Sc3Ge4 Y3Sc2Ge3

Computed at

2022-02-11 21:08:44.380431

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: agm003387293).

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 agm003387293
data_agm003387293
_cell_length_a     7.11431
_cell_length_b     7.11431
_cell_length_c     5.79818
_cell_angle_alpha  110.82740
_cell_angle_beta   110.82740
_cell_angle_gamma  96.70423
_cell_volume       246.23389
_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
  Y1 Y 0.87915 0.62085 0.75000 1.00000
  Y2 Y 0.12085 0.37915 0.25000 1.00000
  Sc1 Sc 0.21958 0.93741 0.50619 1.00000
  Sc2 Sc 0.43741 0.71958 0.00619 1.00000
  Sc3 Sc 0.78042 0.06259 0.49381 1.00000
  Sc4 Sc 0.56259 0.28042 0.99381 1.00000
  Ge1 Ge 0.16040 0.33960 0.75000 1.00000
  Ge2 Ge 0.39156 0.10844 0.25000 1.00000
  Ge3 Ge 0.60844 0.89156 0.75000 1.00000
  Ge4 Ge 0.83960 0.66040 0.25000 1.00000
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