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HEAS Data Platform · Materials Science Database

DyEr5Ni2

Alexandria ALEX

Alex-ID: agm006017702 · Space group: Cmcm (#63)

Basic Information

Formula
DyEr5Ni2
Alex-ID
agm006017702
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
423.42
ų
Cell a
3.5968
Å
Cell b
6.7264
Å
Cell c
18.1676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr5Ni2
Dy
2.00 · 12.5%
Er
10.00 · 62.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.1686
eV/atom
Corrected total energy
-80.6698
eV
Raw total energy
-80.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
20.7141
Total magnetisation
0.0237
μB

Additional Information

Prototype ID

AB2C5_1103_spg11

Decomposition

DyEr2Ni Er3Ni

Computed at

2023-09-10 08:09:34

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: agm006017702).

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 agm006017702
data_agm006017702
_cell_length_a     3.59675
_cell_length_b     6.72636
_cell_length_c     18.16760
_cell_angle_alpha  90.00292
_cell_angle_beta   90.00023
_cell_angle_gamma  105.55845
_cell_volume       423.42441
_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 0.71815 0.43868 0.74998 1.00000
  Dy2 Dy 0.28185 0.56132 0.25002 1.00000
  Er1 Er 0.93772 0.87568 0.91436 1.00000
  Er2 Er 0.93774 0.87569 0.58557 1.00000
  Er3 Er 0.32491 0.64931 0.43862 1.00000
  Er4 Er 0.32499 0.64944 0.06138 1.00000
  Er5 Er 0.55808 0.11654 0.25004 1.00000
  Er6 Er 0.44192 0.88346 0.74996 1.00000
  Er7 Er 0.67509 0.35069 0.56138 1.00000
  Er8 Er 0.67501 0.35056 0.93862 1.00000
  Er9 Er 0.06228 0.12432 0.08564 1.00000
  Er10 Er 0.06226 0.12431 0.41443 1.00000
  Ni1 Ni 0.70349 0.40580 0.36215 1.00000
  Ni2 Ni 0.70360 0.40593 0.13794 1.00000
  Ni3 Ni 0.29651 0.59420 0.63785 1.00000
  Ni4 Ni 0.29640 0.59407 0.86206 1.00000
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