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Nd4MgNi2

Alexandria ALEX

Alex-ID: agm096502871 · Space group: Cm (#8)

Basic Information

Formula
Nd4MgNi2
Alex-ID
agm096502871
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
191.82
ų
Cell a
4.0042
Å
Cell b
5.1294
Å
Cell c
9.7345
Å
α angle
74.61
°
β angle
95.48
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4MgNi2
Nd
4.00 · 57.1%
Mg
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-32.9188
eV
Raw total energy
-32.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
5.2650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3643_spg10

Decomposition

Nd23Mg4Ni7 Nd2MgNi2 NdNi

Computed at

2025-04-10 23:04:02

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: agm096502871).

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 agm096502871
data_agm096502871
_cell_length_a     4.00424
_cell_length_b     5.12943
_cell_length_c     9.73454
_cell_angle_alpha  74.61284
_cell_angle_beta   95.48477
_cell_angle_gamma  89.96284
_cell_volume       191.82261
_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 0.57391 0.94256 0.18880 1.00000
  Nd2 Nd 0.93052 0.70754 0.65401 1.00000
  Nd3 Nd 0.06562 0.33313 0.40471 1.00000
  Nd4 Nd 0.47717 0.13754 0.79349 1.00000
  Mg1 Mg 0.05376 0.52941 0.01567 1.00000
  Ni1 Ni 0.02395 0.04496 0.98495 1.00000
  Ni2 Ni 0.37507 0.80487 0.45837 1.00000
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