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Nd8HgPb5

Alexandria ALEX

Alex-ID: agm006110135 · Space group: I-4 (#82)

Basic Information

Formula
Nd8HgPb5
Alex-ID
agm006110135
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
453.26
ų
Cell a
8.3816
Å
Cell b
8.3816
Å
Cell c
8.3816
Å
α angle
109.67
°
β angle
109.08
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8HgPb5
Nd
8.00 · 57.1%
Hg
1.00 · 7.1%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.5162
eV/atom
Corrected total energy
-64.3090
eV
Raw total energy
-64.3090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Nd5HgPb3 Nd4Pb3 Nd5Pb3

Computed at

2023-08-11 05:05:07.685995

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: agm006110135).

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 agm006110135
data_agm006110135
_cell_length_a     8.38161
_cell_length_b     8.38161
_cell_length_c     8.38161
_cell_angle_alpha  109.66634
_cell_angle_beta   109.08169
_cell_angle_gamma  109.66634
_cell_volume       453.25809
_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 0.13109 0.75191 0.01694 1.00000
  Nd2 Nd 0.98306 0.11416 0.73497 1.00000
  Nd3 Nd 0.76120 0.24432 0.36839 1.00000
  Nd4 Nd 0.63161 0.39281 0.87593 1.00000
  Nd5 Nd 0.48313 0.60719 0.23880 1.00000
  Nd6 Nd 0.62081 0.88584 0.86891 1.00000
  Nd7 Nd 0.26503 0.24809 0.37919 1.00000
  Nd8 Nd 0.12407 0.75568 0.51687 1.00000
  Hg1 Hg 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00195 0.37638 0.12939 1.00000
  Pb2 Pb 0.87061 0.87256 0.24698 1.00000
  Pb3 Pb 0.75302 0.62362 0.62557 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.37443 0.12744 0.99805 1.00000
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