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Sc6Zn2Ga

Alexandria ALEX

Alex-ID: agm005803709 · Space group: Immm (#71)

Basic Information

Formula
Sc6Zn2Ga
Alex-ID
agm005803709
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
382.02
ų
Cell a
7.9185
Å
Cell b
7.9185
Å
Cell c
7.9185
Å
α angle
108.79
°
β angle
110.93
°
γ angle
108.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Zn2Ga
Sc
12.00 · 66.7%
Zn
4.00 · 22.2%
Ga
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-92.2407
eV
Raw total energy
-92.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
18.6457
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sc2Ga Sc2Zn

Computed at

2023-07-09 11:31:10.058784

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: agm005803709).

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 agm005803709
data_agm005803709
_cell_length_a     7.91846
_cell_length_b     7.91846
_cell_length_c     7.91846
_cell_angle_alpha  108.78860
_cell_angle_beta   110.93302
_cell_angle_gamma  108.70202
_cell_volume       382.02133
_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 0.55528 0.73416 0.82111 1.00000
  Sc2 Sc 0.44472 0.26584 0.17889 1.00000
  Sc3 Sc 0.08695 0.26584 0.82111 1.00000
  Sc4 Sc 0.91305 0.73416 0.17889 1.00000
  Sc5 Sc 0.80110 0.75197 0.55307 1.00000
  Sc6 Sc 0.19890 0.24803 0.44693 1.00000
  Sc7 Sc 0.19890 0.75197 0.95087 1.00000
  Sc8 Sc 0.80110 0.24803 0.04913 1.00000
  Sc9 Sc 0.72306 0.40125 0.67819 1.00000
  Sc10 Sc 0.27694 0.59875 0.32181 1.00000
  Sc11 Sc 0.27694 0.95512 0.67819 1.00000
  Sc12 Sc 0.72306 0.04488 0.32181 1.00000
  Zn1 Zn 0.50000 0.36788 0.86788 1.00000
  Zn2 Zn 0.50000 0.63212 0.13212 1.00000
  Zn3 Zn 0.63959 1.00000 0.63959 1.00000
  Zn4 Zn 0.36041 0.00000 0.36041 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
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