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Nd8HgSb6

Alexandria ALEX

Alex-ID: agm072561069 · Space group: R-3 (#148)

Basic Information

Formula
Nd8HgSb6
Alex-ID
agm072561069
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
492.88
ų
Cell a
8.4046
Å
Cell b
8.4046
Å
Cell c
8.4046
Å
α angle
68.22
°
β angle
68.22
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8HgSb6
Nd
8.00 · 53.3%
Hg
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.9157
eV/atom
Corrected total energy
-77.0098
eV
Raw total energy
-77.0098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.0364
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd5Sb3 NdHg NdSb

Computed at

2024-10-07 06:05:13.514387

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: agm072561069).

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 agm072561069
data_agm072561069
_cell_length_a     8.40465
_cell_length_b     8.40465
_cell_length_c     8.40465
_cell_angle_alpha  68.22393
_cell_angle_beta   68.22393
_cell_angle_gamma  68.22393
_cell_volume       492.88090
_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 0.66725 0.66725 0.66725 1.00000
  Nd2 Nd 0.33275 0.33275 0.33275 1.00000
  Nd3 Nd 0.18888 0.63343 0.90154 1.00000
  Nd4 Nd 0.63343 0.90154 0.18888 1.00000
  Nd5 Nd 0.90154 0.18888 0.63343 1.00000
  Nd6 Nd 0.81112 0.36657 0.09846 1.00000
  Nd7 Nd 0.36657 0.09846 0.81112 1.00000
  Nd8 Nd 0.09846 0.81112 0.36657 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.92894 0.54601 0.29642 1.00000
  Sb2 Sb 0.54601 0.29642 0.92894 1.00000
  Sb3 Sb 0.29642 0.92894 0.54601 1.00000
  Sb4 Sb 0.07106 0.45399 0.70358 1.00000
  Sb5 Sb 0.45399 0.70358 0.07106 1.00000
  Sb6 Sb 0.70358 0.07106 0.45399 1.00000
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