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Nd6Mg5Pb

Alexandria ALEX

Alex-ID: agm006113748 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Mg5Pb
Alex-ID
agm006113748
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
354.50
ų
Cell a
5.5106
Å
Cell b
7.7486
Å
Cell c
8.7488
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Mg5Pb
Pb
1.00 · 8.3%
Mg
5.00 · 41.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-42.5816
eV
Raw total energy
-42.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.1413
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdMg Nd5Pb3 NdMg3

Computed at

2023-09-17 13:17:55.145623

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: agm006113748).

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 agm006113748
data_agm006113748
_cell_length_a     5.51063
_cell_length_b     7.74862
_cell_length_c     8.74875
_cell_angle_alpha  89.99993
_cell_angle_beta   71.61558
_cell_angle_gamma  89.99994
_cell_volume       354.50375
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.66602 0.50000 0.66850 1.00000
  Mg2 Mg 0.32708 1.00000 0.34438 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67292 0.00000 0.65562 1.00000
  Mg5 Mg 0.33398 0.50000 0.33150 1.00000
  Nd1 Nd 0.83244 0.74534 0.33455 1.00000
  Nd2 Nd 0.83244 0.25466 0.33455 1.00000
  Nd3 Nd 0.49999 0.25096 1.00000 1.00000
  Nd4 Nd 0.50001 0.74904 0.00000 1.00000
  Nd5 Nd 0.16756 0.74534 0.66545 1.00000
  Nd6 Nd 0.16756 0.25466 0.66545 1.00000
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