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Y3ScZn

Alexandria ALEX

Alex-ID: agm005774749 · Space group: Cmcm (#63)

Basic Information

Formula
Y3ScZn
Alex-ID
agm005774749
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.38
ų
Cell a
3.5769
Å
Cell b
5.2912
Å
Cell c
14.3976
Å
α angle
89.98
°
β angle
97.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ScZn
Y
6.00 · 60.0%
Sc
2.00 · 20.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-55.3017
eV
Raw total energy
-55.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
12.8880
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Y2Zn Sc2Zn Y

Computed at

2023-07-08 03:12:42.297722

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: agm005774749).

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 agm005774749
data_agm005774749
_cell_length_a     3.57693
_cell_length_b     5.29117
_cell_length_c     14.39758
_cell_angle_alpha  89.97842
_cell_angle_beta   97.13571
_cell_angle_gamma  90.00000
_cell_volume       270.38028
_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 0.04591 0.25211 0.09183 1.00000
  Y2 Y 0.95409 0.74789 0.90817 1.00000
  Y3 Y 0.33678 0.74968 0.67356 1.00000
  Y4 Y 0.66322 0.25032 0.32644 1.00000
  Y5 Y 0.12776 0.75065 0.25552 1.00000
  Y6 Y 0.87224 0.24935 0.74448 1.00000
  Sc1 Sc 0.73363 0.75018 0.46726 1.00000
  Sc2 Sc 0.26637 0.24982 0.53274 1.00000
  Zn1 Zn 0.54093 0.75379 0.08186 1.00000
  Zn2 Zn 0.45907 0.24621 0.91814 1.00000
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