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Y(ZrSc2)3

Alexandria ALEX

Alex-ID: agm006038883 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Y(ZrSc2)3
Alex-ID
agm006038883
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
499.85
ų
Cell a
3.2836
Å
Cell b
15.9540
Å
Cell c
15.1231
Å
α angle
140.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ZrSc2)3
Y
2.00 · 10.0%
Zr
6.00 · 30.0%
Sc
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-138.1138
eV
Raw total energy
-138.1137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3508
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_1515_spg11

Decomposition

ZrSc2 Y

Computed at

2023-09-21 14:55:06

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: agm006038883).

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 agm006038883
data_agm006038883
_cell_length_a     3.28362
_cell_length_b     15.95396
_cell_length_c     15.12311
_cell_angle_alpha  140.88162
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.85089
_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 0.75000 0.02138 0.71145 1.00000
  Y2 Y 0.25000 0.97862 0.28855 1.00000
  Zr1 Zr 0.75000 0.45169 0.86442 1.00000
  Zr2 Zr 0.25000 0.54831 0.13558 1.00000
  Zr3 Zr 0.75000 0.66782 0.37892 1.00000
  Zr4 Zr 0.25000 0.33218 0.62108 1.00000
  Zr5 Zr 0.75000 0.25317 0.21924 1.00000
  Zr6 Zr 0.25000 0.74683 0.78076 1.00000
  Sc1 Sc 0.75000 0.48690 0.58993 1.00000
  Sc2 Sc 0.25000 0.51310 0.41007 1.00000
  Sc3 Sc 0.75000 0.95529 0.05696 1.00000
  Sc4 Sc 0.25000 0.04471 0.94304 1.00000
  Sc5 Sc 0.75000 0.34359 0.10061 1.00000
  Sc6 Sc 0.25000 0.65641 0.89939 1.00000
  Sc7 Sc 0.75000 0.72346 0.14344 1.00000
  Sc8 Sc 0.25000 0.27654 0.85656 1.00000
  Sc9 Sc 0.75000 0.13800 0.58844 1.00000
  Sc10 Sc 0.25000 0.86200 0.41156 1.00000
  Sc11 Sc 0.75000 0.78882 0.65409 1.00000
  Sc12 Sc 0.25000 0.21118 0.34591 1.00000
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