Navigation

HEAS Data Platform · Materials Science Database

Dy6Er12Zr

Alexandria ALEX

Alex-ID: agm006115210 · Space group: R-3m (#166)

Basic Information

Formula
Dy6Er12Zr
Alex-ID
agm006115210
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
603.60
ų
Cell a
8.5613
Å
Cell b
8.5613
Å
Cell c
8.5613
Å
α angle
98.65
°
β angle
98.65
°
γ angle
98.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Er12Zr
Dy
6.00 · 31.6%
Er
12.00 · 63.2%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
0.2500
eV/atom
Corrected total energy
-86.1748
eV
Raw total energy
-86.1748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.5374
Total magnetisation
2.7781
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Dy5Er4 DyEr5 Zr

Computed at

2023-09-04 07:56:04.465042

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: agm006115210).

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 agm006115210
data_agm006115210
_cell_length_a     8.56127
_cell_length_b     8.56127
_cell_length_c     8.56127
_cell_angle_alpha  98.65277
_cell_angle_beta   98.65278
_cell_angle_gamma  98.65278
_cell_volume       603.60486
_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 0.90372 0.33440 0.90372 1.00000
  Dy2 Dy 0.90372 0.90372 0.33440 1.00000
  Dy3 Dy 0.33440 0.90372 0.90372 1.00000
  Dy4 Dy 0.09628 0.09628 0.66560 1.00000
  Dy5 Dy 0.09628 0.66560 0.09628 1.00000
  Dy6 Dy 0.66560 0.09628 0.09628 1.00000
  Er1 Er 0.75592 0.24408 0.50000 1.00000
  Er2 Er 0.35054 0.08129 0.35054 1.00000
  Er3 Er 0.35054 0.35054 0.08129 1.00000
  Er4 Er 0.91871 0.64946 0.64946 1.00000
  Er5 Er 0.64946 0.64946 0.91871 1.00000
  Er6 Er 0.64946 0.91871 0.64946 1.00000
  Er7 Er 0.50000 0.75592 0.24408 1.00000
  Er8 Er 0.24408 0.50000 0.75592 1.00000
  Er9 Er 0.24408 0.75592 0.50000 1.00000
  Er10 Er 0.50000 0.24408 0.75592 1.00000
  Er11 Er 0.75592 0.50000 0.24408 1.00000
  Er12 Er 0.08129 0.35054 0.35054 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Get direct link