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NdMg7Cu5

Alexandria ALEX

Alex-ID: agm006067151 · Space group: Imm2 (#44)

Basic Information

Formula
NdMg7Cu5
Alex-ID
agm006067151
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
236.06
ų
Cell a
5.3222
Å
Cell b
7.1719
Å
Cell c
7.1719
Å
α angle
82.10
°
β angle
68.22
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg7Cu5
Nd
1.00 · 7.7%
Mg
7.00 · 53.8%
Cu
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-37.8414
eV
Raw total energy
-37.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
7.3217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

NdMgCu4 NdMg2Cu Mg2Cu

Computed at

2023-08-07 22:28:37.050556

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: agm006067151).

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 agm006067151
data_agm006067151
_cell_length_a     5.32224
_cell_length_b     7.17186
_cell_length_c     7.17186
_cell_angle_alpha  82.09927
_cell_angle_beta   68.21959
_cell_angle_gamma  68.21959
_cell_volume       236.06263
_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 0.01791 0.98209 0.98209 1.00000
  Mg1 Mg 0.66410 0.33590 0.33590 1.00000
  Mg2 Mg 0.34782 0.65218 0.65218 1.00000
  Mg3 Mg 0.98626 0.35867 0.66881 1.00000
  Mg4 Mg 0.98626 0.66881 0.35867 1.00000
  Mg5 Mg 0.27679 0.22321 0.22321 1.00000
  Mg6 Mg 0.50571 0.78907 0.19952 1.00000
  Mg7 Mg 0.50571 0.19952 0.78907 1.00000
  Cu1 Cu 0.49341 0.99713 0.50908 1.00000
  Cu2 Cu 0.00038 0.99713 0.50908 1.00000
  Cu3 Cu 0.49341 0.50908 0.99713 1.00000
  Cu4 Cu 0.00038 0.50908 0.99713 1.00000
  Cu5 Cu 0.72185 0.77815 0.77815 1.00000
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