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Nd3(MgNi)2

Alexandria ALEX

Alex-ID: agm009013386 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd3(MgNi)2
Alex-ID
agm009013386
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.95
ų
Cell a
11.5508
Å
Cell b
11.5508
Å
Cell c
3.8420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(MgNi)2
Nd
3.00 · 42.9%
Mg
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-30.7868
eV
Raw total energy
-30.7868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Nd11Mg9Ni4 Nd2MgNi2

Computed at

2024-11-10 09:04:33.691808

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: agm009013386).

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 agm009013386
data_agm009013386
_cell_length_a     11.55077
_cell_length_b     11.55077
_cell_length_c     3.84202
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.28141
_cell_volume       172.95275
_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 0.17718 0.82282 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.82282 0.17718 0.00000 1.00000
  Mg1 Mg 0.41170 0.58830 0.50000 1.00000
  Mg2 Mg 0.58830 0.41170 0.50000 1.00000
  Ni1 Ni 0.28076 0.71924 0.50000 1.00000
  Ni2 Ni 0.71924 0.28076 0.50000 1.00000
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