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YZrSc

Alexandria ALEX

Alex-ID: agm005648845 · Space group: P2_1/c (#14)

Basic Information

Formula
YZrSc
Alex-ID
agm005648845
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
316.88
ų
Cell a
6.0848
Å
Cell b
9.5632
Å
Cell c
6.4215
Å
α angle
90.00
°
β angle
122.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrSc
Y
4.00 · 33.3%
Zr
4.00 · 33.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0796
eV/atom
Corrected total energy
-84.4160
eV
Raw total energy
-84.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
17.7701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7492_spg2

Decomposition

ZrSc2 Zr3Sc Y

Computed at

2023-06-18 10:47:27.982390

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: agm005648845).

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 agm005648845
data_agm005648845
_cell_length_a     6.08478
_cell_length_b     9.56322
_cell_length_c     6.42149
_cell_angle_alpha  90.00006
_cell_angle_beta   122.00303
_cell_angle_gamma  90.00000
_cell_volume       316.87714
_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 0.98151 0.13975 0.33028 1.00000
  Y2 Y 0.48151 0.36025 0.33028 1.00000
  Y3 Y 0.51849 0.63975 0.66972 1.00000
  Y4 Y 0.01849 0.86025 0.66972 1.00000
  Zr1 Zr 0.04177 0.78853 0.16176 1.00000
  Zr2 Zr 0.54177 0.71147 0.16176 1.00000
  Zr3 Zr 0.45823 0.28853 0.83824 1.00000
  Zr4 Zr 0.95823 0.21147 0.83824 1.00000
  Sc1 Sc 0.92433 0.47788 0.21517 1.00000
  Sc2 Sc 0.42433 0.02212 0.21517 1.00000
  Sc3 Sc 0.57567 0.97788 0.78483 1.00000
  Sc4 Sc 0.07567 0.52212 0.78483 1.00000
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