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Nd5Mg2

Alexandria ALEX

Alex-ID: agm003288643 · Space group: Cccm (#66)

Basic Information

Formula
Nd5Mg2
Alex-ID
agm003288643
Elements
2
Sites
14
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
457.63
ų
Cell a
8.1907
Å
Cell b
7.1191
Å
Cell c
8.8524
Å
α angle
89.97
°
β angle
117.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Mg2
Nd
10.00 · 71.4%
Mg
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-53.4947
eV
Raw total energy
-53.4947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_160_spg15

Decomposition

NdMg Nd

Computed at

2022-01-15 20:13:32.910081

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: agm003288643).

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 agm003288643
data_agm003288643
_cell_length_a     8.19072
_cell_length_b     7.11906
_cell_length_c     8.85244
_cell_angle_alpha  89.97024
_cell_angle_beta   117.55663
_cell_angle_gamma  90.00000
_cell_volume       457.62855
_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 0.27257 0.50038 0.18768 1.00000
  Nd2 Nd 0.08490 0.99962 0.81232 1.00000
  Nd3 Nd 0.26638 0.74999 0.53323 1.00000
  Nd4 Nd 0.73315 0.75001 0.46677 1.00000
  Nd5 Nd 0.73362 0.25001 0.46677 1.00000
  Nd6 Nd 0.26685 0.24999 0.53323 1.00000
  Nd7 Nd 0.91510 0.00038 0.18768 1.00000
  Nd8 Nd 0.72743 0.49962 0.81232 1.00000
  Nd9 Nd 0.49983 0.25000 0.00000 1.00000
  Nd10 Nd 0.50017 0.75000 0.00000 1.00000
  Mg1 Mg 0.10640 0.49982 0.75756 1.00000
  Mg2 Mg 0.34884 0.00018 0.24244 1.00000
  Mg3 Mg 0.89360 0.50018 0.24244 1.00000
  Mg4 Mg 0.65116 0.99982 0.75756 1.00000
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