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Nd4Hg2Au

Alexandria ALEX

Alex-ID: agm005992898 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Hg2Au
Alex-ID
agm005992898
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.39
ų
Cell a
5.3105
Å
Cell b
5.3105
Å
Cell c
9.2210
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Hg2Au
Nd
4.00 · 57.1%
Hg
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.3735
eV/atom
Corrected total energy
-25.7030
eV
Raw total energy
-25.7030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8966
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Nd2Au NdHg

Computed at

2023-10-13 21:54:16

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: agm005992898).

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 agm005992898
data_agm005992898
_cell_length_a     5.31046
_cell_length_b     5.31046
_cell_length_c     9.22104
_cell_angle_alpha  73.26456
_cell_angle_beta   73.26456
_cell_angle_gamma  59.99997
_cell_volume       212.38985
_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 0.87691 0.87691 0.36928 1.00000
  Nd2 Nd 0.12309 0.12309 0.63072 1.00000
  Nd3 Nd 0.62635 0.62635 0.12096 1.00000
  Nd4 Nd 0.37365 0.37365 0.87904 1.00000
  Hg1 Hg 0.75532 0.75532 0.73405 1.00000
  Hg2 Hg 0.24468 0.24468 0.26595 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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