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Dy2Er6Zr

Alexandria ALEX

Alex-ID: agm005692178 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Er6Zr
Alex-ID
agm005692178
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
542.27
ų
Cell a
6.4963
Å
Cell b
14.5335
Å
Cell c
9.1398
Å
α angle
126.31
°
β angle
119.69
°
γ angle
53.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er6Zr
Dy
4.00 · 22.2%
Er
12.00 · 66.7%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0759
eV/atom
Corrected total energy
-88.8985
eV
Raw total energy
-88.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
30.2862
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_1956_spg2

Decomposition

Dy5Er4 DyEr5 Zr

Computed at

2023-07-11 03:21:57.027283

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: agm005692178).

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 agm005692178
data_agm005692178
_cell_length_a     6.49629
_cell_length_b     14.53353
_cell_length_c     9.13978
_cell_angle_alpha  126.31047
_cell_angle_beta   119.68664
_cell_angle_gamma  53.00271
_cell_volume       542.26998
_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
  Dy1 Dy 0.51166 0.44479 0.62651 1.00000
  Dy2 Dy 0.09199 0.31009 0.45870 1.00000
  Dy3 Dy 0.48834 0.55521 0.37349 1.00000
  Dy4 Dy 0.90801 0.68991 0.54130 1.00000
  Er1 Er 0.30313 0.90403 0.59600 1.00000
  Er2 Er 0.04235 0.42466 0.18443 1.00000
  Er3 Er 0.69687 0.09597 0.40400 1.00000
  Er4 Er 0.95765 0.57534 0.81557 1.00000
  Er5 Er 0.88363 0.77778 0.24421 1.00000
  Er6 Er 0.43005 0.67626 0.11207 1.00000
  Er7 Er 0.11637 0.22222 0.75579 1.00000
  Er8 Er 0.56995 0.32374 0.88793 1.00000
  Er9 Er 0.34789 0.80328 0.86125 1.00000
  Er10 Er 0.25333 0.00034 0.30013 1.00000
  Er11 Er 0.65211 0.19672 0.13875 1.00000
  Er12 Er 0.74667 0.99966 0.69987 1.00000
  Zr1 Zr 0.20123 0.11380 0.03160 1.00000
  Zr2 Zr 0.79877 0.88620 0.96840 1.00000
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