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Nd(YHg3)2

Alexandria ALEX

Alex-ID: agm005601775 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd(YHg3)2
Alex-ID
agm005601775
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
224.37
ų
Cell a
3.4828
Å
Cell b
8.6249
Å
Cell c
8.6249
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YHg3)2
Nd
1.00 · 11.1%
Y
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-23.2037
eV
Raw total energy
-23.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1262
Total magnetisation
0.3809
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Y3Hg5 NdHg2 NdHg3

Computed at

2023-07-10 13:48:28.615631

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: agm005601775).

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 agm005601775
data_agm005601775
_cell_length_a     3.48279
_cell_length_b     8.62489
_cell_length_c     8.62489
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       224.36984
_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 0.00000 0.00000 1.00000 1.00000
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 1.00000 0.66667 0.33333 1.00000
  Hg1 Hg 0.50000 0.33532 0.33532 1.00000
  Hg2 Hg 0.50000 0.66468 0.66468 1.00000
  Hg3 Hg 0.50000 0.00000 0.66468 1.00000
  Hg4 Hg 0.50000 0.66468 1.00000 1.00000
  Hg5 Hg 0.50000 0.33532 0.00000 1.00000
  Hg6 Hg 0.50000 1.00000 0.33532 1.00000
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