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ScZnGa

Alexandria ALEX

Alex-ID: agm070382091 · Space group: C2/m (#12)

Basic Information

Formula
ScZnGa
Alex-ID
agm070382091
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.93
ų
Cell a
5.4194
Å
Cell b
5.4194
Å
Cell c
6.5255
Å
α angle
53.11
°
β angle
126.89
°
γ angle
133.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZnGa
Sc
2.00 · 33.3%
Zn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.5069
eV/atom
Corrected total energy
-24.3195
eV
Raw total energy
-24.3195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
3.9555
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

ScZnGa

Computed at

2025-01-01 05:38:38

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: agm070382091).

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 agm070382091
data_agm070382091
_cell_length_a     5.41939
_cell_length_b     5.41939
_cell_length_c     6.52548
_cell_angle_alpha  53.10687
_cell_angle_beta   126.89313
_cell_angle_gamma  133.02213
_cell_volume       105.92778
_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 0.99366 0.00634 0.24535 1.00000
  Sc2 Sc 0.00634 0.99366 0.75465 1.00000
  Zn1 Zn 0.33465 0.66535 0.34507 1.00000
  Zn2 Zn 0.66535 0.33465 0.65493 1.00000
  Ga1 Ga 0.66770 0.33230 0.17510 1.00000
  Ga2 Ga 0.33230 0.66770 0.82490 1.00000
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