Navigation

HEAS Data Platform · Materials Science Database

Nd5MgPb5

Alexandria ALEX

Alex-ID: agm003674089 · Space group: C2/m (#12)

Basic Information

Formula
Nd5MgPb5
Alex-ID
agm003674089
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.46
ų
Cell a
5.8640
Å
Cell b
9.6583
Å
Cell c
7.0673
Å
α angle
107.69
°
β angle
90.00
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5MgPb5
Nd
5.00 · 45.5%
Mg
1.00 · 9.1%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-46.8049
eV
Raw total energy
-46.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8117
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

NdMgPb NdPb

Computed at

2022-04-09 15:13:29.101533

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: agm003674089).

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 agm003674089
data_agm003674089
_cell_length_a     5.86402
_cell_length_b     9.65828
_cell_length_c     7.06731
_cell_angle_alpha  107.69020
_cell_angle_beta   90.00000
_cell_angle_gamma  107.67243
_cell_volume       361.46176
_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 0.67558 0.35116 0.24387 1.00000
  Nd2 Nd 0.67569 0.35138 0.74196 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.32431 0.64862 0.25804 1.00000
  Nd5 Nd 0.32442 0.64884 0.75613 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.84388 0.68775 0.07598 1.00000
  Pb2 Pb 0.84195 0.68390 0.58371 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.15805 0.31610 0.41629 1.00000
  Pb5 Pb 0.15612 0.31225 0.92402 1.00000
Get direct link