Navigation

HEAS Data Platform · Materials Science Database

YScZn

Alexandria ALEX

Alex-ID: agm003604243 · Space group: R-3m (#166)

Basic Information

Formula
YScZn
Alex-ID
agm003604243
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.33
ų
Cell a
4.7863
Å
Cell b
4.7863
Å
Cell c
8.3977
Å
α angle
73.44
°
β angle
73.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScZn
Y
2.00 · 33.3%
Sc
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
0.0277
eV/atom
Corrected total energy
-27.9796
eV
Raw total energy
-27.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.7877
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_80_spg166

Decomposition

Y2Zn Sc2Zn

Computed at

2022-03-02 14:03:55.848821

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: agm003604243).

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 agm003604243
data_agm003604243
_cell_length_a     4.78634
_cell_length_b     4.78634
_cell_length_c     8.39769
_cell_angle_alpha  73.44237
_cell_angle_beta   73.44237
_cell_angle_gamma  60.00000
_cell_volume       157.32965
_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
  Y1 Y 0.11947 0.11947 0.64160 1.00000
  Y2 Y 0.88053 0.88053 0.35840 1.00000
  Sc1 Sc 0.63133 0.63133 0.10600 1.00000
  Sc2 Sc 0.36867 0.36867 0.89400 1.00000
  Zn1 Zn 0.74672 0.74672 0.75984 1.00000
  Zn2 Zn 0.25328 0.25328 0.24016 1.00000
Get direct link