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Nd2DyEr6

Alexandria ALEX

Alex-ID: agm024144791 · Space group: C2/m (#12)

Basic Information

Formula
Nd2DyEr6
Alex-ID
agm024144791
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.30
ų
Cell a
9.4591
Å
Cell b
9.4591
Å
Cell c
9.5026
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyEr6
Nd
2.00 · 22.2%
Dy
1.00 · 11.1%
Er
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-41.5712
eV
Raw total energy
-41.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2165
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

Nd2DyEr6

Computed at

2024-12-22 12:10:06

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: agm024144791).

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 agm024144791
data_agm024144791
_cell_length_a     9.45913
_cell_length_b     9.45913
_cell_length_c     9.50262
_cell_angle_alpha  64.76427
_cell_angle_beta   115.23573
_cell_angle_gamma  158.21159
_cell_volume       284.29815
_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
  Nd1 Nd 0.33433 0.66567 0.00113 1.00000
  Nd2 Nd 0.66567 0.33433 0.99887 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85306 0.14694 0.33784 1.00000
  Er2 Er 0.14694 0.85306 0.66216 1.00000
  Er3 Er 0.81430 0.18570 0.66356 1.00000
  Er4 Er 0.18570 0.81430 0.33644 1.00000
  Er5 Er 0.51943 0.48057 0.33582 1.00000
  Er6 Er 0.48057 0.51943 0.66418 1.00000
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