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Y6Er2Zr

Alexandria ALEX

Alex-ID: agm005689640 · Space group: C2/c (#15)

Basic Information

Formula
Y6Er2Zr
Alex-ID
agm005689640
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
565.39
ų
Cell a
6.3801
Å
Cell b
9.7025
Å
Cell c
9.7025
Å
α angle
72.95
°
β angle
81.93
°
γ angle
81.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Er2Zr
Y
12.00 · 66.7%
Er
4.00 · 22.2%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.1557
eV/atom
Corrected total energy
-110.1018
eV
Raw total energy
-110.1018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
29.5422
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

Y5Er YEr5 Zr

Computed at

2023-07-10 15:57:44.239328

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: agm005689640).

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 agm005689640
data_agm005689640
_cell_length_a     6.38007
_cell_length_b     9.70249
_cell_length_c     9.70249
_cell_angle_alpha  72.94902
_cell_angle_beta   81.92840
_cell_angle_gamma  81.92839
_cell_volume       565.38731
_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 0.48871 0.66666 0.38413 1.00000
  Y2 Y 0.01129 0.61587 0.33334 1.00000
  Y3 Y 0.51129 0.33334 0.61587 1.00000
  Y4 Y 0.98871 0.38413 0.66666 1.00000
  Y5 Y 0.74255 0.94109 0.42387 1.00000
  Y6 Y 0.75745 0.57613 0.05891 1.00000
  Y7 Y 0.25745 0.05891 0.57613 1.00000
  Y8 Y 0.24255 0.42387 0.94109 1.00000
  Y9 Y 0.25426 0.78194 0.99326 1.00000
  Y10 Y 0.24574 0.00674 0.21806 1.00000
  Y11 Y 0.74574 0.21806 0.00674 1.00000
  Y12 Y 0.75426 0.99326 0.78194 1.00000
  Er1 Er 0.09139 0.72661 0.66715 1.00000
  Er2 Er 0.40861 0.33285 0.27339 1.00000
  Er3 Er 0.90861 0.27339 0.33285 1.00000
  Er4 Er 0.59139 0.66715 0.72661 1.00000
  Zr1 Zr 0.25000 0.12631 0.87369 1.00000
  Zr2 Zr 0.75000 0.87369 0.12631 1.00000
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