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Nd4CoCu

Alexandria ALEX

Alex-ID: agm003745075 · Space group: I4_1md (#109)

Basic Information

Formula
Nd4CoCu
Alex-ID
agm003745075
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
373.06
ų
Cell a
7.8686
Å
Cell b
7.8686
Å
Cell c
7.8686
Å
α angle
107.14
°
β angle
107.14
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CoCu
Nd
8.00 · 66.7%
Co
2.00 · 16.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-59.8183
eV
Raw total energy
-59.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.5400
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Nd3Co NdCu

Computed at

2022-04-18 09:44:37.432068

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: agm003745075).

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 agm003745075
data_agm003745075
_cell_length_a     7.86856
_cell_length_b     7.86856
_cell_length_c     7.86856
_cell_angle_alpha  107.13668
_cell_angle_beta   107.13668
_cell_angle_gamma  114.24855
_cell_volume       373.05564
_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 0.26593 0.96021 0.69428 1.00000
  Nd2 Nd 0.73367 0.43235 0.69869 1.00000
  Nd3 Nd 0.71021 0.51593 0.19428 1.00000
  Nd4 Nd 0.18235 0.98367 0.19869 1.00000
  Nd5 Nd 0.32164 0.51593 0.80572 1.00000
  Nd6 Nd 0.78498 0.98367 0.80131 1.00000
  Nd7 Nd 0.73367 0.03498 0.30131 1.00000
  Nd8 Nd 0.26593 0.57164 0.30572 1.00000
  Co1 Co 0.74919 0.74919 0.00000 1.00000
  Co2 Co 0.49919 0.99919 0.50000 1.00000
  Cu1 Cu 0.25160 0.25160 0.00000 1.00000
  Cu2 Cu 0.00160 0.50160 0.50000 1.00000
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