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Nd6HgRu2

Alexandria ALEX

Alex-ID: agm005697117 · Space group: Immm (#71)

Basic Information

Formula
Nd6HgRu2
Alex-ID
agm005697117
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
509.05
ų
Cell a
8.7283
Å
Cell b
8.7283
Å
Cell c
8.7283
Å
α angle
104.66
°
β angle
110.98
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6HgRu2
Nd
12.00 · 66.7%
Hg
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-99.6014
eV
Raw total energy
-99.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
16.3070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Nd5HgRu2 Nd5Ru2 Nd4HgRu

Computed at

2023-07-09 07:52:47.207953

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: agm005697117).

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 agm005697117
data_agm005697117
_cell_length_a     8.72831
_cell_length_b     8.72831
_cell_length_c     8.72831
_cell_angle_alpha  104.65795
_cell_angle_beta   110.98447
_cell_angle_gamma  112.88217
_cell_volume       509.04759
_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 0.53337 0.71558 0.81779 1.00000
  Nd2 Nd 0.46663 0.28442 0.18221 1.00000
  Nd3 Nd 0.10221 0.28442 0.81779 1.00000
  Nd4 Nd 0.89779 0.71558 0.18221 1.00000
  Nd5 Nd 0.79885 0.76302 0.56186 1.00000
  Nd6 Nd 0.20115 0.23698 0.43814 1.00000
  Nd7 Nd 0.20115 0.76302 0.96417 1.00000
  Nd8 Nd 0.79885 0.23699 0.03583 1.00000
  Nd9 Nd 0.68735 0.35962 0.67227 1.00000
  Nd10 Nd 0.31265 0.64038 0.32773 1.00000
  Nd11 Nd 0.31265 0.98493 0.67227 1.00000
  Nd12 Nd 0.68735 0.01507 0.32773 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37583 0.87583 1.00000
  Ru2 Ru 0.50000 0.62417 0.12417 1.00000
  Ru3 Ru 0.67214 1.00000 0.67214 1.00000
  Ru4 Ru 0.32786 0.00000 0.32786 1.00000
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