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Nd3ErPb3

Alexandria ALEX

Alex-ID: agm003545951 · Space group: P6_3/m (#176)

Basic Information

Formula
Nd3ErPb3
Alex-ID
agm003545951
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
521.06
ų
Cell a
6.3927
Å
Cell b
9.7014
Å
Cell c
9.7014
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ErPb3
Nd
6.00 · 42.9%
Er
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-63.8057
eV
Raw total energy
-63.8057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
4.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Nd2Er3Pb4 Nd3Er2Pb3 Nd4Pb3

Computed at

2022-04-03 04:09:09.269711

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: agm003545951).

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 agm003545951
data_agm003545951
_cell_length_a     6.39274
_cell_length_b     9.70140
_cell_length_c     9.70140
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.05896
_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 0.75000 0.69045 0.65743 1.00000
  Nd2 Nd 0.75000 0.34257 0.03303 1.00000
  Nd3 Nd 0.75000 0.96697 0.30955 1.00000
  Nd4 Nd 0.25000 0.30955 0.34257 1.00000
  Nd5 Nd 0.25000 0.65743 0.96697 1.00000
  Nd6 Nd 0.25000 0.03303 0.69045 1.00000
  Er1 Er 0.25000 0.66667 0.33333 1.00000
  Er2 Er 0.75000 0.33333 0.66667 1.00000
  Pb1 Pb 0.25000 0.67147 0.65416 1.00000
  Pb2 Pb 0.25000 0.34584 0.01731 1.00000
  Pb3 Pb 0.25000 0.98269 0.32853 1.00000
  Pb4 Pb 0.75000 0.32853 0.34584 1.00000
  Pb5 Pb 0.75000 0.65416 0.98269 1.00000
  Pb6 Pb 0.75000 0.01731 0.67147 1.00000
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