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Y(ZrSc5)2

Alexandria ALEX

Alex-ID: agm003385924 · Space group: Fmmm (#69)

Basic Information

Formula
Y(ZrSc5)2
Alex-ID
agm003385924
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
338.86
ų
Cell a
6.0621
Å
Cell b
7.7012
Å
Cell c
8.4574
Å
α angle
81.89
°
β angle
69.00
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ZrSc5)2
Y
1.00 · 7.7%
Zr
2.00 · 15.4%
Sc
10.00 · 76.9%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
0.2235
eV/atom
Corrected total energy
-83.9696
eV
Raw total energy
-83.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
31.0635
Total magnetisation
-0.0167
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

ZrSc2 Y Sc

Computed at

2022-02-12 12:06:14.924747

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: agm003385924).

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 agm003385924
data_agm003385924
_cell_length_a     6.06214
_cell_length_b     7.70117
_cell_length_c     8.45739
_cell_angle_alpha  81.89091
_cell_angle_beta   68.99846
_cell_angle_gamma  66.82220
_cell_volume       338.85769
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.35044 0.63100 0.66812 1.00000
  Sc2 Sc 0.64956 0.36900 0.33188 1.00000
  Sc3 Sc 0.98144 0.36900 0.66812 1.00000
  Sc4 Sc 0.01856 0.63100 0.33188 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  Sc7 Sc 0.29457 0.20859 0.20227 1.00000
  Sc8 Sc 0.70543 0.79141 0.79773 1.00000
  Sc9 Sc 0.50316 0.79141 0.20227 1.00000
  Sc10 Sc 0.49684 0.20859 0.79773 1.00000
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