Navigation

HEAS Data Platform · Materials Science Database

NdDy7Er4

Alexandria ALEX

Alex-ID: agm003669940 · Space group: C2/m (#12)

Basic Information

Formula
NdDy7Er4
Alex-ID
agm003669940
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.37
ų
Cell a
5.8526
Å
Cell b
11.4873
Å
Cell c
6.6799
Å
α angle
83.09
°
β angle
64.02
°
γ angle
75.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy7Er4
Nd
1.00 · 8.3%
Dy
7.00 · 58.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2832
eV/atom
Formation energy
0.2793
eV/atom
Corrected total energy
-51.8978
eV
Raw total energy
-51.8978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
20.0393
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd2Dy5Er2 Dy5Er4 Dy7Er2

Computed at

2022-04-20 12:24:50.865165

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: agm003669940).

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 agm003669940
data_agm003669940
_cell_length_a     5.85262
_cell_length_b     11.48734
_cell_length_c     6.67987
_cell_angle_alpha  83.09032
_cell_angle_beta   64.01862
_cell_angle_gamma  75.24169
_cell_volume       390.36952
_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 0.00000 1.00000
  Dy1 Dy 0.78923 0.92201 0.49954 1.00000
  Dy2 Dy 0.21077 0.07799 0.50046 1.00000
  Dy3 Dy 0.05846 0.66988 0.21320 1.00000
  Dy4 Dy 0.94154 0.33012 0.78680 1.00000
  Dy5 Dy 0.36593 0.50393 0.76421 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63407 0.49607 0.23579 1.00000
  Er1 Er 0.63229 0.22559 0.50984 1.00000
  Er2 Er 0.36771 0.77441 0.49016 1.00000
  Er3 Er 0.74849 0.68443 0.81859 1.00000
  Er4 Er 0.25151 0.31557 0.18141 1.00000
Get direct link