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Sc2ZnGe3

Alexandria ALEX

Alex-ID: agm016644580 · Space group: C2/m (#12)

Basic Information

Formula
Sc2ZnGe3
Alex-ID
agm016644580
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.56
ų
Cell a
5.3987
Å
Cell b
5.5468
Å
Cell c
7.7947
Å
α angle
86.94
°
β angle
71.42
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnGe3
Sc
4.00 · 33.3%
Zn
2.00 · 16.7%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.4993
eV/atom
Corrected total energy
-61.5780
eV
Raw total energy
-61.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.8847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2534_spg12

Decomposition

Sc3(Zn2Ge)2 ScGe2

Computed at

2025-04-14 07:26:06

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: agm016644580).

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 agm016644580
data_agm016644580
_cell_length_a     5.39871
_cell_length_b     5.54682
_cell_length_c     7.79470
_cell_angle_alpha  86.94311
_cell_angle_beta   71.42027
_cell_angle_gamma  85.84154
_cell_volume       220.55697
_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 0.74614 0.24137 0.41481 1.00000
  Sc2 Sc 0.24670 0.24108 0.91589 1.00000
  Sc3 Sc 0.75330 0.75892 0.08411 1.00000
  Sc4 Sc 0.25386 0.75863 0.58519 1.00000
  Zn1 Zn 0.25077 0.50035 0.25060 1.00000
  Zn2 Zn 0.74923 0.49965 0.74940 1.00000
  Ge1 Ge 0.74933 0.99913 0.74925 1.00000
  Ge2 Ge 0.25067 0.00087 0.25075 1.00000
  Ge3 Ge 0.30078 0.73670 0.93489 1.00000
  Ge4 Ge 0.19831 0.26306 0.56636 1.00000
  Ge5 Ge 0.80169 0.73694 0.43364 1.00000
  Ge6 Ge 0.69922 0.26330 0.06511 1.00000
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