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Sc2SnGe

Alexandria ALEX

Alex-ID: agm003628643 · Space group: P2_1/m (#11)

Basic Information

Formula
Sc2SnGe
Alex-ID
agm003628643
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
173.08
ų
Cell a
3.9343
Å
Cell b
5.6949
Å
Cell c
8.3451
Å
α angle
112.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SnGe
Sc
4.00 · 50.0%
Sn
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.6945
eV/atom
Corrected total energy
-48.1226
eV
Raw total energy
-48.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
4.8083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4529_spg11

Decomposition

Sc5Sn3Ge ScSn2 ScGe

Computed at

2022-04-15 00:28:48.074550

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: agm003628643).

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 agm003628643
data_agm003628643
_cell_length_a     3.93430
_cell_length_b     5.69493
_cell_length_c     8.34508
_cell_angle_alpha  112.22791
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.08109
_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 0.75000 0.24371 0.42167 1.00000
  Sc2 Sc 0.25000 0.75629 0.57833 1.00000
  Sc3 Sc 0.25000 0.77609 0.05602 1.00000
  Sc4 Sc 0.75000 0.22391 0.94398 1.00000
  Sn1 Sn 0.75000 0.69331 0.29652 1.00000
  Sn2 Sn 0.25000 0.30669 0.70348 1.00000
  Ge1 Ge 0.25000 0.30683 0.20037 1.00000
  Ge2 Ge 0.75000 0.69317 0.79963 1.00000
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