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Nd3MgPb3

Alexandria ALEX

Alex-ID: agm003545685 · Space group: C2/m (#12)

Basic Information

Formula
Nd3MgPb3
Alex-ID
agm003545685
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.76
ų
Cell a
6.7576
Å
Cell b
6.7576
Å
Cell c
9.7540
Å
α angle
90.28
°
β angle
90.28
°
γ angle
103.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3MgPb3
Nd
6.00 · 42.9%
Mg
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-0.3904
eV/atom
Corrected total energy
-59.5389
eV
Raw total energy
-59.5389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.9989
Total magnetisation
0.7296
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

NdMgPb NdPb

Computed at

2022-04-03 03:17:17.240415

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: agm003545685).

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 agm003545685
data_agm003545685
_cell_length_a     6.75764
_cell_length_b     6.75764
_cell_length_c     9.75398
_cell_angle_alpha  90.27687
_cell_angle_beta   90.27687
_cell_angle_gamma  103.13197
_cell_volume       433.76095
_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 0.59067 0.59067 0.29761 1.00000
  Nd2 Nd 0.19116 0.80884 0.50000 1.00000
  Nd3 Nd 0.80884 0.19116 0.50000 1.00000
  Nd4 Nd 0.22175 0.77825 0.00000 1.00000
  Nd5 Nd 0.77825 0.22175 0.00000 1.00000
  Nd6 Nd 0.40933 0.40933 0.70239 1.00000
  Mg1 Mg 0.70140 0.70140 0.96692 1.00000
  Mg2 Mg 0.29860 0.29860 0.03308 1.00000
  Pb1 Pb 0.97933 0.97933 0.23500 1.00000
  Pb2 Pb 0.93955 0.52428 0.74118 1.00000
  Pb3 Pb 0.52428 0.93955 0.74118 1.00000
  Pb4 Pb 0.06045 0.47572 0.25882 1.00000
  Pb5 Pb 0.47572 0.06045 0.25882 1.00000
  Pb6 Pb 0.02067 0.02067 0.76500 1.00000
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