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Nd10Dy4Er

Alexandria ALEX

Alex-ID: agm006004752 · Space group: I4/m (#87)

Basic Information

Formula
Nd10Dy4Er
Alex-ID
agm006004752
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
596.51
ų
Cell a
7.8089
Å
Cell b
9.5725
Å
Cell c
9.5725
Å
α angle
80.42
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10Dy4Er
Nd
10.00 · 66.7%
Dy
4.00 · 26.7%
Er
1.00 · 6.7%

Energy & Stability

Energy above hull
0.6952
eV/atom
Formation energy
0.6931
eV/atom
Corrected total energy
-60.3052
eV
Raw total energy
-60.3052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1104
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Nd3(DyEr2)2 Nd3Dy5 Nd

Computed at

2023-08-08 08:54:51.865967

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: agm006004752).

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 agm006004752
data_agm006004752
_cell_length_a     7.80889
_cell_length_b     9.57251
_cell_length_c     9.57251
_cell_angle_alpha  80.42337
_cell_angle_beta   65.92824
_cell_angle_gamma  65.92823
_cell_volume       596.50795
_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 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.65098 0.29953 0.89940 1.00000
  Nd3 Nd 0.04949 0.10060 0.29953 1.00000
  Nd4 Nd 0.44962 0.89940 0.70047 1.00000
  Nd5 Nd 0.84991 0.70047 0.10060 1.00000
  Nd6 Nd 0.34902 0.70047 0.10060 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.15009 0.29953 0.89940 1.00000
  Nd9 Nd 0.55038 0.10060 0.29953 1.00000
  Nd10 Nd 0.95051 0.89940 0.70047 1.00000
  Dy1 Dy 0.39956 0.80104 0.39985 1.00000
  Dy2 Dy 0.79941 0.60015 0.80104 1.00000
  Dy3 Dy 0.20059 0.39985 0.19896 1.00000
  Dy4 Dy 0.60044 0.19896 0.60015 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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