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Nd4Ag3Hg

Alexandria ALEX

Alex-ID: agm034673154 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4Ag3Hg
Alex-ID
agm034673154
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.41
ų
Cell a
9.2503
Å
Cell b
9.2503
Å
Cell c
9.2503
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ag3Hg
Nd
4.00 · 50.0%
Ag
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-30.4562
eV
Raw total energy
-30.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0232
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Nd4Ag3Hg

Computed at

2024-10-02 13:28:39.146667

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: agm034673154).

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 agm034673154
data_agm034673154
_cell_length_a     9.25027
_cell_length_b     9.25027
_cell_length_c     9.25027
_cell_angle_alpha  33.55574
_cell_angle_beta   33.55574
_cell_angle_gamma  33.55574
_cell_volume       215.40669
_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 0.37641 0.37641 0.37641 1.00000
  Nd2 Nd 0.87390 0.87390 0.87390 1.00000
  Nd3 Nd 0.12610 0.12610 0.12610 1.00000
  Nd4 Nd 0.62359 0.62359 0.62359 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.74913 0.74913 0.74913 1.00000
  Ag3 Ag 0.25087 0.25087 0.25087 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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