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NdDy4Er

Alexandria ALEX

Alex-ID: agm070148855 · Space group: C2/m (#12)

Basic Information

Formula
NdDy4Er
Alex-ID
agm070148855
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.03
ų
Cell a
6.1607
Å
Cell b
6.1607
Å
Cell c
7.1194
Å
α angle
73.24
°
β angle
106.76
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Er
Nd
1.00 · 16.7%
Dy
4.00 · 66.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-27.6307
eV
Raw total energy
-27.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.6063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_318_spg97

Decomposition

Nd2Dy5Er2 Dy7Er2 Nd3Dy5

Computed at

2025-04-16 02:50:11

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: agm070148855).

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 agm070148855
data_agm070148855
_cell_length_a     6.16071
_cell_length_b     6.16071
_cell_length_c     7.11939
_cell_angle_alpha  73.24383
_cell_angle_beta   106.75617
_cell_angle_gamma  131.83322
_cell_volume       191.02983
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33402 0.66598 0.66803 1.00000
  Dy2 Dy 0.66598 0.33402 0.33197 1.00000
  Dy3 Dy 0.33207 0.66793 0.16506 1.00000
  Dy4 Dy 0.66793 0.33207 0.83494 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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