Navigation

HEAS Data Platform · Materials Science Database

Nd3AlHg5

Alexandria ALEX

Alex-ID: agm005977824 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd3AlHg5
Alex-ID
agm005977824
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
465.77
ų
Cell a
6.4821
Å
Cell b
9.1087
Å
Cell c
9.1088
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AlHg5
Nd
6.00 · 33.3%
Al
2.00 · 11.1%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.3775
eV/atom
Corrected total energy
-46.5292
eV
Raw total energy
-46.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

NdHg2 NdAl2

Computed at

2023-07-31 17:34:03.710511

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: agm005977824).

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 agm005977824
data_agm005977824
_cell_length_a     6.48210
_cell_length_b     9.10874
_cell_length_c     9.10881
_cell_angle_alpha  119.99975
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.76576
_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 0.32904 0.32905 1.00000
  Nd2 Nd 0.75000 1.00000 0.67095 1.00000
  Nd3 Nd 0.75000 0.67095 1.00000 1.00000
  Nd4 Nd 0.25000 0.67096 0.67095 1.00000
  Nd5 Nd 0.25000 0.00000 0.32905 1.00000
  Nd6 Nd 0.25000 0.32905 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.66667 0.33333 1.00000
  Hg2 Hg 0.50000 0.33333 0.66667 1.00000
  Hg3 Hg 0.00000 0.33333 0.66667 1.00000
  Hg4 Hg 0.50000 0.66667 0.33333 1.00000
  Hg5 Hg 0.75000 0.66594 0.66594 1.00000
  Hg6 Hg 0.75000 1.00000 0.33406 1.00000
  Hg7 Hg 0.75000 0.33405 0.00000 1.00000
  Hg8 Hg 0.25000 0.33406 0.33406 1.00000
  Hg9 Hg 0.25000 0.00000 0.66594 1.00000
  Hg10 Hg 0.25000 0.66595 1.00000 1.00000
Get direct link