Navigation

HEAS Data Platform · Materials Science Database

DyEr3Zr

Alexandria ALEX

Alex-ID: agm005837101 · Space group: P-1 (#2)

Basic Information

Formula
DyEr3Zr
Alex-ID
agm005837101
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.41
ų
Cell a
7.7304
Å
Cell b
8.4220
Å
Cell c
7.6369
Å
α angle
136.82
°
β angle
89.47
°
γ angle
111.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr3Zr
Dy
2.00 · 20.0%
Er
6.00 · 60.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0626
eV/atom
Corrected total energy
-53.0549
eV
Raw total energy
-53.0549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
12.8490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5743_spg2

Decomposition

Dy5Er4 DyEr5 Zr

Computed at

2023-07-06 12:52:44.832357

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: agm005837101).

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 agm005837101
data_agm005837101
_cell_length_a     7.73040
_cell_length_b     8.42199
_cell_length_c     7.63689
_cell_angle_alpha  136.81984
_cell_angle_beta   89.46972
_cell_angle_gamma  111.69852
_cell_volume       288.40701
_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 0.66334 0.25757 0.04701 1.00000
  Dy2 Dy 0.33666 0.74243 0.95299 1.00000
  Er1 Er 0.14592 0.74744 0.53246 1.00000
  Er2 Er 0.75986 0.76239 0.76388 1.00000
  Er3 Er 0.55943 0.75076 0.34956 1.00000
  Er4 Er 0.44057 0.24924 0.65044 1.00000
  Er5 Er 0.85408 0.25256 0.46754 1.00000
  Er6 Er 0.24014 0.23761 0.23612 1.00000
  Zr1 Zr 0.04402 0.23265 0.82987 1.00000
  Zr2 Zr 0.95598 0.76735 0.17013 1.00000
Get direct link