Navigation

HEAS Data Platform · Materials Science Database

Na2Sc(ZnGa)2

Alexandria ALEX

Alex-ID: agm017695626 · Space group: R-3m (#166)

Basic Information

Formula
Na2Sc(ZnGa)2
Alex-ID
agm017695626
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.33
ų
Cell a
9.2653
Å
Cell b
9.2653
Å
Cell c
9.2653
Å
α angle
27.66
°
β angle
27.66
°
γ angle
27.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sc(ZnGa)2
Na
2.00 · 28.6%
Sc
1.00 · 14.3%
Zn
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-19.3459
eV
Raw total energy
-19.3459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

ScZnGa2 NaZn2 Na

Computed at

2025-06-25 06:16:51

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: agm017695626).

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 agm017695626
data_agm017695626
_cell_length_a     9.26535
_cell_length_b     9.26535
_cell_length_c     9.26535
_cell_angle_alpha  27.66003
_cell_angle_beta   27.66003
_cell_angle_gamma  27.66003
_cell_volume       151.32700
_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
  Na1 Na 0.12535 0.12535 0.12535 1.00000
  Na2 Na 0.87465 0.87465 0.87465 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.61279 0.61279 0.61279 1.00000
  Zn2 Zn 0.38721 0.38721 0.38721 1.00000
  Ga1 Ga 0.72203 0.72203 0.72203 1.00000
  Ga2 Ga 0.27797 0.27797 0.27797 1.00000
Get direct link