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Sc4Ga5Ge2

Alexandria ALEX

Alex-ID: agm005663193 · Space group: P2/m (#10)

Basic Information

Formula
Sc4Ga5Ge2
Alex-ID
agm005663193
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.38
ų
Cell a
3.8037
Å
Cell b
6.9269
Å
Cell c
7.9514
Å
α angle
88.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga5Ge2
Sc
4.00 · 36.4%
Ga
5.00 · 45.5%
Ge
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.5380
eV/atom
Corrected total energy
-55.6253
eV
Raw total energy
-55.6253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Sc3Ga5 ScGa3 ScGe

Computed at

2023-06-22 12:43:06.444458

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: agm005663193).

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 agm005663193
data_agm005663193
_cell_length_a     3.80372
_cell_length_b     6.92695
_cell_length_c     7.95138
_cell_angle_alpha  88.05832
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.38388
_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 0.50000 0.23605 0.59788 1.00000
  Sc2 Sc 0.50000 0.78197 0.86607 1.00000
  Sc3 Sc 0.50000 0.76395 0.40212 1.00000
  Sc4 Sc 0.50000 0.21803 0.13393 1.00000
  Ga1 Ga 0.00000 0.46181 0.33749 1.00000
  Ga2 Ga 0.00000 0.86349 0.12377 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.13651 0.87623 1.00000
  Ga5 Ga 0.00000 0.53819 0.66251 1.00000
  Ge1 Ge 0.00000 0.90877 0.63497 1.00000
  Ge2 Ge 0.00000 0.09123 0.36503 1.00000
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