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Nd2MgPbO6

Alexandria ALEX

Alex-ID: agm004968898 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd2MgPbO6
Alex-ID
agm004968898
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
273.94
ų
Cell a
5.6421
Å
Cell b
5.9183
Å
Cell c
8.2042
Å
α angle
90.00
°
β angle
89.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MgPbO6
Nd
4.00 · 20.0%
Mg
2.00 · 10.0%
Pb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-2.9087
eV/atom
Corrected total energy
-147.3674
eV
Raw total energy
-138.9399
eV

Electronic Structure

Indirect band gap
2.3867
eV
Direct band gap
2.4324
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Nd2Pb2O7 MgO Nd2O3

Computed at

2022-07-30 15:55:04.653446

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: agm004968898).

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 agm004968898
data_agm004968898
_cell_length_a     5.64208
_cell_length_b     5.91833
_cell_length_c     8.20424
_cell_angle_alpha  90.00000
_cell_angle_beta   89.41117
_cell_angle_gamma  90.00000
_cell_volume       273.93927
_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 0.02088 0.93863 0.25061 1.00000
  Nd2 Nd 0.52088 0.56137 0.75061 1.00000
  Nd3 Nd 0.97912 0.06137 0.74939 1.00000
  Nd4 Nd 0.47912 0.43863 0.24939 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.31017 0.70201 0.06369 1.00000
  O2 O 0.81017 0.79799 0.56369 1.00000
  O3 O 0.68983 0.29799 0.93631 1.00000
  O4 O 0.18983 0.20201 0.43631 1.00000
  O5 O 0.29857 0.69364 0.43620 1.00000
  O6 O 0.79857 0.80636 0.93620 1.00000
  O7 O 0.70143 0.30636 0.56380 1.00000
  O8 O 0.20143 0.19364 0.06380 1.00000
  O9 O 0.87851 0.54933 0.25496 1.00000
  O10 O 0.37851 0.95067 0.75496 1.00000
  O11 O 0.12149 0.45067 0.74504 1.00000
  O12 O 0.62149 0.04933 0.24504 1.00000
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