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Nd2ZnHg6

Alexandria ALEX

Alex-ID: agm003490302 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2ZnHg6
Alex-ID
agm003490302
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.18
ų
Cell a
3.5001
Å
Cell b
8.4086
Å
Cell c
8.8795
Å
α angle
118.26
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnHg6
Nd
2.00 · 22.2%
Zn
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1681
eV/atom
Corrected total energy
-14.5016
eV
Raw total energy
-14.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.5301
Total magnetisation
0.2055
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

NdHg3 Nd2Zn17 Hg

Computed at

2022-03-12 13:46:27.145860

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: agm003490302).

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 agm003490302
data_agm003490302
_cell_length_a     3.50009
_cell_length_b     8.40859
_cell_length_c     8.87955
_cell_angle_alpha  118.26048
_cell_angle_beta   89.78450
_cell_angle_gamma  90.00000
_cell_volume       230.18038
_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 0.50132 0.69701 0.39402 1.00000
  Nd2 Nd 0.49868 0.30299 0.60598 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00237 0.33190 0.30006 1.00000
  Hg2 Hg 0.99763 0.03183 0.69994 1.00000
  Hg3 Hg 0.99763 0.66810 0.69994 1.00000
  Hg4 Hg 0.50000 0.32372 1.00000 1.00000
  Hg5 Hg 0.00237 0.96817 0.30006 1.00000
  Hg6 Hg 0.50000 0.67628 0.00000 1.00000
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