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Nd6Hg2S3

Alexandria ALEX

Alex-ID: agm005603344 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Hg2S3
Alex-ID
agm005603344
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.87
ų
Cell a
7.0844
Å
Cell b
7.0808
Å
Cell c
7.6904
Å
α angle
80.89
°
β angle
71.56
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Hg2S3
Nd
6.00 · 54.5%
Hg
2.00 · 18.2%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-1.3559
eV/atom
Corrected total energy
-56.6529
eV
Raw total energy
-54.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
7.7725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Nd2Hg Nd6HgS4 NdHg

Computed at

2023-06-12 23:48:07.477209

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: agm005603344).

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 agm005603344
data_agm005603344
_cell_length_a     7.08437
_cell_length_b     7.08076
_cell_length_c     7.69036
_cell_angle_alpha  80.89386
_cell_angle_beta   71.55668
_cell_angle_gamma  59.98312
_cell_volume       316.87215
_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 0.41129 0.67488 0.77485 1.00000
  Nd2 Nd 0.73187 0.00000 0.78701 1.00000
  Nd3 Nd 0.08617 0.32512 0.77485 1.00000
  Nd4 Nd 0.26813 1.00000 0.21299 1.00000
  Nd5 Nd 0.58871 0.32512 0.22515 1.00000
  Nd6 Nd 0.91383 0.67488 0.22515 1.00000
  Hg1 Hg 0.16117 0.67765 0.50000 1.00000
  Hg2 Hg 0.83883 0.32235 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.32671 0.34658 0.00000 1.00000
  S3 S 0.67329 0.65342 1.00000 1.00000
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