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Nd7Mg5

Alexandria ALEX

Alex-ID: agm003293304 · Space group: C2/m (#12)

Basic Information

Formula
Nd7Mg5
Alex-ID
agm003293304
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.80
ų
Cell a
5.4670
Å
Cell b
6.6160
Å
Cell c
16.3410
Å
α angle
132.04
°
β angle
90.00
°
γ angle
114.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Mg5
Nd
7.00 · 58.3%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-41.5258
eV
Raw total energy
-41.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_97_spg12

Decomposition

NdMg Nd

Computed at

2022-01-17 04:47:05.382656

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: agm003293304).

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 agm003293304
data_agm003293304
_cell_length_a     5.46696
_cell_length_b     6.61605
_cell_length_c     16.34095
_cell_angle_alpha  132.03592
_cell_angle_beta   90.00000
_cell_angle_gamma  114.40344
_cell_volume       364.79627
_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 0.20988 0.41976 0.72881 1.00000
  Nd2 Nd 0.79012 0.58024 0.27119 1.00000
  Nd3 Nd 0.07533 0.15066 0.25027 1.00000
  Nd4 Nd 0.92467 0.84934 0.74973 1.00000
  Nd5 Nd 0.64152 0.28304 0.98680 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  Nd7 Nd 0.35848 0.71696 0.01320 1.00000
  Mg1 Mg 0.23074 0.46147 0.53477 1.00000
  Mg2 Mg 0.76926 0.53853 0.46523 1.00000
  Mg3 Mg 0.38425 0.76851 0.22742 1.00000
  Mg4 Mg 0.61575 0.23149 0.77258 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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