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Nd(Mg3Cu)3

Alexandria ALEX

Alex-ID: agm006018041 · Space group: C2/m (#12)

Basic Information

Formula
Nd(Mg3Cu)3
Alex-ID
agm006018041
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.50
ų
Cell a
5.4171
Å
Cell b
7.3955
Å
Cell c
7.5007
Å
α angle
82.74
°
β angle
68.83
°
γ angle
69.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Mg3Cu)3
Nd
1.00 · 7.7%
Mg
9.00 · 69.2%
Cu
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-32.6432
eV
Raw total energy
-32.6432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.5995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

NdMg3 Mg2Cu

Computed at

2023-08-09 22:45:15.369378

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: agm006018041).

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 agm006018041
data_agm006018041
_cell_length_a     5.41711
_cell_length_b     7.39554
_cell_length_c     7.50065
_cell_angle_alpha  82.73926
_cell_angle_beta   68.83168
_cell_angle_gamma  69.51324
_cell_volume       262.49538
_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
  Mg1 Mg 0.70371 0.79020 0.77845 1.00000
  Mg2 Mg 0.29629 0.20980 0.22155 1.00000
  Mg3 Mg 0.51785 0.20980 0.77845 1.00000
  Mg4 Mg 0.48215 0.79020 0.22155 1.00000
  Mg5 Mg 0.65644 0.33361 0.35717 1.00000
  Mg6 Mg 0.34356 0.66639 0.64283 1.00000
  Mg7 Mg 0.98638 0.66639 0.35717 1.00000
  Mg8 Mg 0.01362 0.33361 0.64283 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
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