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Nd4Mg

Alexandria ALEX

Alex-ID: agm005243457 · Space group: Fd-3m (#227)

Basic Information

Formula
Nd4Mg
Alex-ID
agm005243457
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
382.16
ų
Cell a
8.1455
Å
Cell b
8.1455
Å
Cell c
8.1455
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Mg
Nd
8.00 · 80.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6269
eV/atom
Formation energy
0.5847
eV/atom
Corrected total energy
-35.5210
eV
Raw total energy
-35.5210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9050
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

NdMg Nd

Computed at

2023-04-21 06:32:08.858514

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: agm005243457).

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 agm005243457
data_agm005243457
_cell_length_a     8.14553
_cell_length_b     8.14553
_cell_length_c     8.14553
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       382.15785
_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 0.85410 0.85410 0.85410 1.00000
  Nd2 Nd 0.85410 0.43770 0.85410 1.00000
  Nd3 Nd 0.85410 0.85410 0.43770 1.00000
  Nd4 Nd 0.39590 0.81230 0.39590 1.00000
  Nd5 Nd 0.39590 0.39590 0.39590 1.00000
  Nd6 Nd 0.43770 0.85410 0.85410 1.00000
  Nd7 Nd 0.39590 0.39590 0.81230 1.00000
  Nd8 Nd 0.81230 0.39590 0.39590 1.00000
  Mg1 Mg 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
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