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Nd(MgPb)3

Alexandria ALEX

Alex-ID: agm005993098 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd(MgPb)3
Alex-ID
agm005993098
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.34
ų
Cell a
7.4832
Å
Cell b
7.4832
Å
Cell c
7.0278
Å
α angle
90.02
°
β angle
90.02
°
γ angle
94.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(MgPb)3
Nd
2.00 · 14.3%
Mg
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.1192
eV/atom
Corrected total energy
-43.0316
eV
Raw total energy
-43.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
7.8591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

NdMgPb2 Mg2Pb

Computed at

2023-08-07 20:20:23.766410

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: agm005993098).

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 agm005993098
data_agm005993098
_cell_length_a     7.48318
_cell_length_b     7.48318
_cell_length_c     7.02781
_cell_angle_alpha  90.01807
_cell_angle_beta   90.01806
_cell_angle_gamma  94.48974
_cell_volume       392.33573
_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 0.29930 0.29930 0.00012 1.00000
  Nd2 Nd 0.70070 0.70070 0.99988 1.00000
  Mg1 Mg 0.23964 0.23964 0.50005 1.00000
  Mg2 Mg 0.35954 0.64046 0.50000 1.00000
  Mg3 Mg 0.64046 0.35954 0.50000 1.00000
  Mg4 Mg 0.24538 0.75462 1.00000 1.00000
  Mg5 Mg 0.75462 0.24538 0.00000 1.00000
  Mg6 Mg 0.76036 0.76036 0.49995 1.00000
  Pb1 Pb 0.00001 0.00001 0.75826 1.00000
  Pb2 Pb 0.50008 0.00002 0.26654 1.00000
  Pb3 Pb 0.00002 0.50008 0.26654 1.00000
  Pb4 Pb 0.49992 0.99998 0.73346 1.00000
  Pb5 Pb 0.99998 0.49992 0.73346 1.00000
  Pb6 Pb 0.99999 0.99999 0.24174 1.00000
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