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Nd6Hg3Ru

Alexandria ALEX

Alex-ID: agm003571503 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Nd6Hg3Ru
Alex-ID
agm003571503
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
625.43
ų
Cell a
8.5660
Å
Cell b
8.5660
Å
Cell c
8.5660
Å
α angle
93.23
°
β angle
93.23
°
γ angle
93.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Hg3Ru
Nd
12.00 · 60.0%
Hg
6.00 · 30.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-82.7227
eV
Raw total energy
-82.7227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0218
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Nd5Hg2Ru NdHg

Computed at

2022-04-01 07:33:16.253458

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: agm003571503).

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 agm003571503
data_agm003571503
_cell_length_a     8.56603
_cell_length_b     8.56603
_cell_length_c     8.56603
_cell_angle_alpha  93.23371
_cell_angle_beta   93.23371
_cell_angle_gamma  93.23371
_cell_volume       625.42774
_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 0.31309 0.07647 0.96306 1.00000
  Nd2 Nd 0.92353 0.03694 0.68691 1.00000
  Nd3 Nd 0.57657 0.81320 0.46315 1.00000
  Nd4 Nd 0.03694 0.68691 0.92353 1.00000
  Nd5 Nd 0.46315 0.57657 0.81320 1.00000
  Nd6 Nd 0.18680 0.53685 0.42343 1.00000
  Nd7 Nd 0.81320 0.46315 0.57657 1.00000
  Nd8 Nd 0.53685 0.42343 0.18680 1.00000
  Nd9 Nd 0.96306 0.31309 0.07647 1.00000
  Nd10 Nd 0.42343 0.18680 0.53685 1.00000
  Nd11 Nd 0.07647 0.96306 0.31309 1.00000
  Nd12 Nd 0.68691 0.92353 0.03694 1.00000
  Hg1 Hg 0.24995 0.84942 0.65048 1.00000
  Hg2 Hg 0.84942 0.65048 0.24995 1.00000
  Hg3 Hg 0.34952 0.75005 0.15058 1.00000
  Hg4 Hg 0.65048 0.24995 0.84942 1.00000
  Hg5 Hg 0.15058 0.34952 0.75005 1.00000
  Hg6 Hg 0.75005 0.15058 0.34952 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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