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NdFeCu

Alexandria ALEX

Alex-ID: agm005252591 · Space group: Amm2 (#38)

Basic Information

Formula
NdFeCu
Alex-ID
agm005252591
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
210.11
ų
Cell a
5.2600
Å
Cell b
5.2600
Å
Cell c
8.8119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFeCu
Nd
4.00 · 33.3%
Fe
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-68.9615
eV
Raw total energy
-68.9615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.7801
Total magnetisation
6.7237
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Fe NdCu

Computed at

2023-04-21 14:02:18.922611

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: agm005252591).

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 agm005252591
data_agm005252591
_cell_length_a     5.25996
_cell_length_b     5.25996
_cell_length_c     8.81185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.47870
_cell_volume       210.11001
_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 0.33253 0.66747 0.18871 1.00000
  Nd2 Nd 0.66683 0.33317 0.31387 1.00000
  Nd3 Nd 0.66683 0.33317 0.68613 1.00000
  Nd4 Nd 0.33253 0.66747 0.81129 1.00000
  Fe1 Fe 0.83836 0.16164 0.00000 1.00000
  Fe2 Fe 0.16568 0.33059 0.50000 1.00000
  Fe3 Fe 0.66941 0.83432 0.50000 1.00000
  Fe4 Fe 0.16542 0.83458 0.50000 1.00000
  Cu1 Cu 0.99812 0.00188 0.25293 1.00000
  Cu2 Cu 0.99812 0.00188 0.74707 1.00000
  Cu3 Cu 0.83680 0.67053 0.00000 1.00000
  Cu4 Cu 0.32947 0.16320 0.00000 1.00000
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