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Nd6Mg5Al

Alexandria ALEX

Alex-ID: agm006113892 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Mg5Al
Alex-ID
agm006113892
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
344.76
ų
Cell a
5.4382
Å
Cell b
7.7630
Å
Cell c
8.6072
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Mg5Al
Mg
5.00 · 41.7%
Nd
6.00 · 50.0%
Al
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.1537
eV/atom
Corrected total energy
-42.1969
eV
Raw total energy
-42.1969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Nd6Mg5Al

Computed at

2023-08-31 10:01:28.632898

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: agm006113892).

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 agm006113892
data_agm006113892
_cell_length_a     5.43815
_cell_length_b     7.76305
_cell_length_c     8.60718
_cell_angle_alpha  89.99985
_cell_angle_beta   71.58451
_cell_angle_gamma  89.99954
_cell_volume       344.75864
_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
  Mg1 Mg 0.66794 0.50000 0.66412 1.00000
  Mg2 Mg 0.33013 1.00000 0.33973 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66987 0.00000 0.66027 1.00000
  Mg5 Mg 0.33206 0.50000 0.33588 1.00000
  Nd1 Nd 0.83743 0.75641 0.32513 1.00000
  Nd2 Nd 0.83744 0.24359 0.32513 1.00000
  Nd3 Nd 0.49999 0.24017 0.00000 1.00000
  Nd4 Nd 0.50001 0.75983 1.00000 1.00000
  Nd5 Nd 0.16256 0.75641 0.67487 1.00000
  Nd6 Nd 0.16257 0.24359 0.67487 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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