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Nd(Dy2Fe)4

Alexandria ALEX

Alex-ID: agm097367335 · Space group: Pm (#6)

Basic Information

Formula
Nd(Dy2Fe)4
Alex-ID
agm097367335
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
327.47
ų
Cell a
3.6324
Å
Cell b
10.5758
Å
Cell c
10.1215
Å
α angle
57.37
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Dy2Fe)4
Nd
1.00 · 7.7%
Dy
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.1956
eV/atom
Corrected total energy
-72.9099
eV
Raw total energy
-72.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
16.1839
Total magnetisation
4.9472
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Nd2Dy7 DyFe2 NdDy8

Computed at

2025-06-21 09:42:33

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: agm097367335).

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 agm097367335
data_agm097367335
_cell_length_a     3.63239
_cell_length_b     10.57576
_cell_length_c     10.12154
_cell_angle_alpha  57.37434
_cell_angle_beta   90.00655
_cell_angle_gamma  90.01697
_cell_volume       327.47007
_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 0.30823 0.03480 0.94076 1.00000
  Dy1 Dy 0.80829 0.14503 0.25099 1.00000
  Dy2 Dy 0.80787 0.66912 0.18604 1.00000
  Dy3 Dy 0.80765 0.71372 0.64026 1.00000
  Dy4 Dy 0.80785 0.02165 0.64766 1.00000
  Dy5 Dy 0.30779 0.81026 0.34174 1.00000
  Dy6 Dy 0.30769 0.35374 0.41899 1.00000
  Dy7 Dy 0.30776 0.39018 0.83282 1.00000
  Dy8 Dy 0.30746 0.67314 0.92454 1.00000
  Fe1 Fe 0.80779 0.26831 0.69272 1.00000
  Fe2 Fe 0.80641 0.44849 0.10488 1.00000
  Fe3 Fe 0.80753 0.52023 0.52605 1.00000
  Fe4 Fe 0.30767 0.95132 0.49256 1.00000
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