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YSc3Zn2

Alexandria ALEX

Alex-ID: agm005606870 · Space group: Pmc2_1 (#26)

Basic Information

Formula
YSc3Zn2
Alex-ID
agm005606870
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
265.39
ų
Cell a
4.7237
Å
Cell b
6.5389
Å
Cell c
8.5921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3Zn2
Y
2.00 · 16.7%
Sc
6.00 · 50.0%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.2417
eV/atom
Corrected total energy
-58.9292
eV
Raw total energy
-58.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Y2Zn Sc2Zn

Computed at

2023-08-24 19:40:13.927981

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: agm005606870).

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 agm005606870
data_agm005606870
_cell_length_a     4.72370
_cell_length_b     6.53893
_cell_length_c     8.59211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.39269
_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 0.50000 0.51823 0.55387 1.00000
  Y2 Y 0.50000 0.01823 0.44613 1.00000
  Sc1 Sc 0.00000 0.47922 0.94511 1.00000
  Sc2 Sc 0.00000 0.97922 0.05489 1.00000
  Sc3 Sc 0.50000 0.66880 0.16803 1.00000
  Sc4 Sc 0.50000 0.16880 0.83197 1.00000
  Sc5 Sc 0.00000 0.33426 0.31020 1.00000
  Sc6 Sc 0.00000 0.83426 0.68980 1.00000
  Zn1 Zn 0.50000 0.73895 0.85578 1.00000
  Zn2 Zn 0.50000 0.23895 0.14422 1.00000
  Zn3 Zn 0.00000 0.26054 0.64995 1.00000
  Zn4 Zn 0.00000 0.76054 0.35005 1.00000
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