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NdHgAu

Alexandria ALEX

Alex-ID: agm017014096 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdHgAu
Alex-ID
agm017014096
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
150.70
ų
Cell a
8.9912
Å
Cell b
8.9912
Å
Cell c
4.5759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHgAu
Nd
2.00 · 33.3%
Hg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6087
eV/atom
Corrected total energy
-20.4736
eV
Raw total energy
-20.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

NdHgAu

Computed at

2025-04-15 01:58:38

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: agm017014096).

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 agm017014096
data_agm017014096
_cell_length_a     8.99118
_cell_length_b     8.99118
_cell_length_c     4.57592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.95887
_cell_volume       150.70375
_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 0.10434 0.89566 0.25000 1.00000
  Nd2 Nd 0.89566 0.10434 0.75000 1.00000
  Hg1 Hg 0.71010 0.28990 0.75000 1.00000
  Hg2 Hg 0.28990 0.71010 0.25000 1.00000
  Au1 Au 0.45373 0.54627 0.25000 1.00000
  Au2 Au 0.54627 0.45373 0.75000 1.00000
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