Navigation

HEAS Data Platform · Materials Science Database

Nd6HgPd5

Alexandria ALEX

Alex-ID: agm003678029 · Space group: C2/m (#12)

Basic Information

Formula
Nd6HgPd5
Alex-ID
agm003678029
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.25
ų
Cell a
7.3722
Å
Cell b
7.5673
Å
Cell c
7.1965
Å
α angle
58.28
°
β angle
81.06
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6HgPd5
Nd
6.00 · 50.0%
Hg
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-62.1777
eV
Raw total energy
-62.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

NdHg NdPd

Computed at

2022-04-10 01:11:35.447339

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: agm003678029).

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 agm003678029
data_agm003678029
_cell_length_a     7.37221
_cell_length_b     7.56729
_cell_length_c     7.19651
_cell_angle_alpha  58.28051
_cell_angle_beta   81.05923
_cell_angle_gamma  72.80666
_cell_volume       326.24788
_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 0.72773 0.09632 0.35457 1.00000
  Nd2 Nd 0.27227 0.54910 0.35457 1.00000
  Nd3 Nd 0.23388 0.28539 0.00000 1.00000
  Nd4 Nd 0.76612 0.71461 1.00000 1.00000
  Nd5 Nd 0.72773 0.45090 0.64543 1.00000
  Nd6 Nd 0.27227 0.90368 0.64543 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.14265 0.71470 1.00000
  Pd2 Pd 0.00000 0.32013 0.35974 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.67987 0.64026 1.00000
  Pd5 Pd 0.50000 0.85735 0.28530 1.00000
Get direct link