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Nd(Y3Hg4)2

Alexandria ALEX

Alex-ID: agm072934352 · Space group: R-3 (#148)

Basic Information

Formula
Nd(Y3Hg4)2
Alex-ID
agm072934352
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
415.28
ų
Cell a
7.8061
Å
Cell b
7.8061
Å
Cell c
7.8061
Å
α angle
71.52
°
β angle
71.52
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Y3Hg4)2
Nd
1.00 · 6.7%
Y
6.00 · 40.0%
Hg
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.3066
eV/atom
Corrected total energy
-51.0371
eV
Raw total energy
-51.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Y3Hg4 Nd3Hg4 YHg

Computed at

2024-10-08 11:35:44.285705

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: agm072934352).

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 agm072934352
data_agm072934352
_cell_length_a     7.80606
_cell_length_b     7.80606
_cell_length_c     7.80606
_cell_angle_alpha  71.51865
_cell_angle_beta   71.51865
_cell_angle_gamma  71.51865
_cell_volume       415.28295
_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 0.00000 1.00000
  Y1 Y 0.83403 0.57773 0.35173 1.00000
  Y2 Y 0.57773 0.35173 0.83403 1.00000
  Y3 Y 0.35173 0.83403 0.57773 1.00000
  Y4 Y 0.16597 0.42227 0.64827 1.00000
  Y5 Y 0.42227 0.64827 0.16597 1.00000
  Y6 Y 0.64827 0.16597 0.42227 1.00000
  Hg1 Hg 0.72366 0.72366 0.72366 1.00000
  Hg2 Hg 0.27634 0.27634 0.27634 1.00000
  Hg3 Hg 0.16127 0.58659 0.95671 1.00000
  Hg4 Hg 0.58659 0.95671 0.16127 1.00000
  Hg5 Hg 0.95671 0.16127 0.58659 1.00000
  Hg6 Hg 0.83873 0.41341 0.04329 1.00000
  Hg7 Hg 0.41341 0.04329 0.83873 1.00000
  Hg8 Hg 0.04329 0.83873 0.41341 1.00000
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