Navigation

HEAS Data Platform · Materials Science Database

Dy12Er5Zr2

Alexandria ALEX

Alex-ID: agm003372002 · Space group: C2/m (#12)

Basic Information

Formula
Dy12Er5Zr2
Alex-ID
agm003372002
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.85
ų
Cell a
7.3439
Å
Cell b
9.7069
Å
Cell c
9.4638
Å
α angle
72.30
°
β angle
90.00
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Er5Zr2
Dy
12.00 · 63.2%
Er
5.00 · 26.3%
Zr
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
0.1747
eV/atom
Corrected total energy
-91.8362
eV
Raw total energy
-91.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4913
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B5C12_52_spg12

Decomposition

Dy5Er4 Dy7Er2 Zr

Computed at

2022-02-08 16:10:48.107041

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: agm003372002).

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 agm003372002
data_agm003372002
_cell_length_a     7.34387
_cell_length_b     9.70688
_cell_length_c     9.46379
_cell_angle_alpha  72.29852
_cell_angle_beta   90.00000
_cell_angle_gamma  112.22729
_cell_volume       589.85475
_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 0.98192 0.96385 0.19061 1.00000
  Dy2 Dy 0.08888 0.68625 0.87788 1.00000
  Dy3 Dy 0.59737 0.68625 0.87788 1.00000
  Dy4 Dy 0.09026 0.68370 0.50766 1.00000
  Dy5 Dy 0.59344 0.68370 0.50766 1.00000
  Dy6 Dy 0.49468 0.98936 0.68424 1.00000
  Dy7 Dy 0.50532 0.01064 0.31576 1.00000
  Dy8 Dy 0.90974 0.31630 0.49234 1.00000
  Dy9 Dy 0.40656 0.31630 0.49234 1.00000
  Dy10 Dy 0.91112 0.31375 0.12212 1.00000
  Dy11 Dy 0.40263 0.31375 0.12212 1.00000
  Dy12 Dy 0.01808 0.03615 0.80939 1.00000
  Er1 Er 0.20096 0.40191 0.78880 1.00000
  Er2 Er 0.31512 0.63024 0.20987 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.68488 0.36976 0.79013 1.00000
  Er5 Er 0.79904 0.59809 0.21120 1.00000
  Zr1 Zr 0.67578 0.00000 0.00000 1.00000
  Zr2 Zr 0.32422 0.00000 1.00000 1.00000
Get direct link