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Nd4HgAu3

Alexandria ALEX

Alex-ID: agm003554634 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4HgAu3
Alex-ID
agm003554634
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
217.28
ų
Cell a
3.9271
Å
Cell b
4.8516
Å
Cell c
11.4042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HgAu3
Nd
4.00 · 50.0%
Hg
1.00 · 12.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.6917
eV/atom
Corrected total energy
-34.8164
eV
Raw total energy
-34.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

NdHg NdAu

Computed at

2022-03-22 19:29:25.703836

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: agm003554634).

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 agm003554634
data_agm003554634
_cell_length_a     3.92714
_cell_length_b     4.85156
_cell_length_c     11.40422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.28187
_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 0.50000 0.50000 0.36878 1.00000
  Nd2 Nd 0.00000 0.50000 0.85605 1.00000
  Nd3 Nd 0.00000 0.00000 0.14072 1.00000
  Nd4 Nd 0.50000 0.00000 0.63604 1.00000
  Hg1 Hg 0.50000 0.50000 0.08553 1.00000
  Au1 Au 0.00000 0.50000 0.58581 1.00000
  Au2 Au 0.00000 0.00000 0.41545 1.00000
  Au3 Au 0.50000 0.00000 0.91161 1.00000
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