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Sc3(Zn2Ga)2

Alexandria ALEX

Alex-ID: agm014050100 · Space group: Cccm (#66)

Basic Information

Formula
Sc3(Zn2Ga)2
Alex-ID
agm014050100
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
317.16
ų
Cell a
7.5310
Å
Cell b
7.5310
Å
Cell c
6.4596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Zn2Ga)2
Sc
6.00 · 33.3%
Zn
8.00 · 44.4%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.4582
eV/atom
Corrected total energy
-68.5799
eV
Raw total energy
-68.5799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
13.8269
Total magnetisation
0.8895
μB

Additional Information

Prototype ID

A2B3C4_392_spg15

Decomposition

Sc3(Zn2Ga)2

Computed at

2024-12-06 04:43:37

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: agm014050100).

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 agm014050100
data_agm014050100
_cell_length_a     7.53101
_cell_length_b     7.53101
_cell_length_c     6.45956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03810
_cell_volume       317.15568
_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 0.83184 0.16816 0.25000 1.00000
  Sc2 Sc 0.16816 0.83184 0.25000 1.00000
  Sc3 Sc 0.16816 0.83184 0.75000 1.00000
  Sc4 Sc 0.83184 0.16816 0.75000 1.00000
  Sc5 Sc 0.50000 0.50000 0.75000 1.00000
  Sc6 Sc 0.50000 0.50000 0.25000 1.00000
  Zn1 Zn 0.16556 0.16393 0.50000 1.00000
  Zn2 Zn 0.16393 0.16556 0.00000 1.00000
  Zn3 Zn 0.83444 0.83607 0.50000 1.00000
  Zn4 Zn 0.83607 0.83444 0.00000 1.00000
  Zn5 Zn 0.83477 0.50258 0.00000 1.00000
  Zn6 Zn 0.50258 0.83477 0.50000 1.00000
  Zn7 Zn 0.16523 0.49742 0.00000 1.00000
  Zn8 Zn 0.49742 0.16523 0.50000 1.00000
  Ga1 Ga 0.83150 0.50140 0.50000 1.00000
  Ga2 Ga 0.50140 0.83150 0.00000 1.00000
  Ga3 Ga 0.16850 0.49860 0.50000 1.00000
  Ga4 Ga 0.49860 0.16850 0.00000 1.00000
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