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Sc2ZnO4

Alexandria ALEX

Alex-ID: agm096564567 · Space group: Pm (#6)

Basic Information

Formula
Sc2ZnO4
Alex-ID
agm096564567
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
94.02
ų
Cell a
5.3187
Å
Cell b
3.1956
Å
Cell c
5.5694
Å
α angle
90.00
°
β angle
83.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnO4
Sc
2.00 · 28.6%
Zn
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-3.2106
eV/atom
Corrected total energy
-56.2483
eV
Raw total energy
-53.4391
eV

Electronic Structure

Indirect band gap
3.5823
eV
Direct band gap
3.6729
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

ZnO Sc2O3

Computed at

2025-04-11 11:04:35

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: agm096564567).

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 agm096564567
data_agm096564567
_cell_length_a     5.31866
_cell_length_b     3.19557
_cell_length_c     5.56941
_cell_angle_alpha  90.00000
_cell_angle_beta   83.34078
_cell_angle_gamma  90.00000
_cell_volume       94.01993
_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 0.02885 0.50000 0.93935 1.00000
  Sc2 Sc 0.96587 0.00000 0.46891 1.00000
  Zn1 Zn 0.43776 0.50000 0.26828 1.00000
  O1 O 0.24201 0.00000 0.13039 1.00000
  O2 O 0.19324 0.50000 0.57481 1.00000
  O3 O 0.79212 0.50000 0.29344 1.00000
  O4 O 0.84015 0.00000 0.82482 1.00000
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