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Nd6HgPb5

Alexandria ALEX

Alex-ID: agm006116750 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6HgPb5
Alex-ID
agm006116750
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
359.24
ų
Cell a
5.1687
Å
Cell b
8.9600
Å
Cell c
8.1762
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6HgPb5
Pb
5.00 · 41.7%
Nd
6.00 · 50.0%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.5003
eV/atom
Corrected total energy
-53.5408
eV
Raw total energy
-53.5408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.2246
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdHg2 Nd5Pb4 NdPb

Computed at

2023-09-17 22:11:19.535188

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: agm006116750).

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 agm006116750
data_agm006116750
_cell_length_a     5.16869
_cell_length_b     8.96003
_cell_length_c     8.17621
_cell_angle_alpha  90.00447
_cell_angle_beta   71.57391
_cell_angle_gamma  90.01416
_cell_volume       359.24037
_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
  Pb1 Pb 0.66741 0.50000 0.66519 1.00000
  Pb2 Pb 0.33654 0.00000 0.32693 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.66346 1.00000 0.67307 1.00000
  Pb5 Pb 0.33259 0.50000 0.33481 1.00000
  Nd1 Nd 0.83395 0.75473 0.33210 1.00000
  Nd2 Nd 0.83395 0.24527 0.33210 1.00000
  Nd3 Nd 0.50000 0.24522 0.00000 1.00000
  Nd4 Nd 0.50000 0.75478 1.00000 1.00000
  Nd5 Nd 0.16605 0.75473 0.66790 1.00000
  Nd6 Nd 0.16605 0.24527 0.66790 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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