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Y5(Zr2Ti)2

Alexandria ALEX

Alex-ID: agm012229062 · Space group: P-1 (#2)

Basic Information

Formula
Y5(Zr2Ti)2
Alex-ID
agm012229062
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.37
ų
Cell a
5.9198
Å
Cell b
6.3264
Å
Cell c
8.1358
Å
α angle
71.10
°
β angle
83.33
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Zr2Ti)2
Y
5.00 · 45.5%
Zr
4.00 · 36.4%
Ti
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1643
eV/atom
Formation energy
0.1643
eV/atom
Corrected total energy
-80.4908
eV
Raw total energy
-80.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9178
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B4C5_442_spg12

Decomposition

Y Zr Ti

Computed at

2024-07-14 01:46:06.101203

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: agm012229062).

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 agm012229062
data_agm012229062
_cell_length_a     5.91978
_cell_length_b     6.32641
_cell_length_c     8.13582
_cell_angle_alpha  71.09988
_cell_angle_beta   83.32965
_cell_angle_gamma  83.45489
_cell_volume       285.36807
_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 0.36475 0.17060 0.09332 1.00000
  Y2 Y 0.63525 0.82940 0.90668 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.04278 0.67698 0.62344 1.00000
  Y5 Y 0.95722 0.32302 0.37656 1.00000
  Zr1 Zr 0.56388 0.41135 0.69493 1.00000
  Zr2 Zr 0.43612 0.58865 0.30507 1.00000
  Zr3 Zr 0.07746 0.11454 0.79493 1.00000
  Zr4 Zr 0.92254 0.88546 0.20507 1.00000
  Ti1 Ti 0.16134 0.64251 0.99808 1.00000
  Ti2 Ti 0.83866 0.35749 0.00192 1.00000
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