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Nd6MgFe2

Alexandria ALEX

Alex-ID: agm005705647 · Space group: Immm (#71)

Basic Information

Formula
Nd6MgFe2
Alex-ID
agm005705647
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
513.18
ų
Cell a
8.7401
Å
Cell b
8.7401
Å
Cell c
8.7401
Å
α angle
107.14
°
β angle
109.72
°
γ angle
111.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6MgFe2
Nd
12.00 · 66.7%
Mg
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-93.5213
eV
Raw total energy
-93.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
20.8893
Total magnetisation
4.3688
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd NdMg Fe

Computed at

2023-07-08 16:50:38.192470

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: agm005705647).

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 agm005705647
data_agm005705647
_cell_length_a     8.74014
_cell_length_b     8.74015
_cell_length_c     8.74014
_cell_angle_alpha  107.13645
_cell_angle_beta   109.71508
_cell_angle_gamma  111.59285
_cell_volume       513.18427
_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 0.47720 0.29001 0.18719 1.00000
  Nd2 Nd 0.52280 0.70999 0.81281 1.00000
  Nd3 Nd 0.89718 0.70999 0.18719 1.00000
  Nd4 Nd 0.10282 0.29001 0.81281 1.00000
  Nd5 Nd 0.21508 0.77513 0.99021 1.00000
  Nd6 Nd 0.78492 0.22487 0.00979 1.00000
  Nd7 Nd 0.78492 0.77513 0.56006 1.00000
  Nd8 Nd 0.21508 0.22487 0.43994 1.00000
  Nd9 Nd 0.29768 0.98870 0.69102 1.00000
  Nd10 Nd 0.70232 0.01130 0.30898 1.00000
  Nd11 Nd 0.70232 0.39334 0.69102 1.00000
  Nd12 Nd 0.29768 0.60666 0.30898 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.39495 0.89495 1.00000
  Fe2 Fe 0.50000 0.60505 0.10505 1.00000
  Fe3 Fe 0.38878 1.00000 0.38878 1.00000
  Fe4 Fe 0.61122 0.00000 0.61122 1.00000
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