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Nd6Zn2Hg

Alexandria ALEX

Alex-ID: agm005703145 · Space group: Fmmm (#69)

Basic Information

Formula
Nd6Zn2Hg
Alex-ID
agm005703145
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
265.14
ų
Cell a
5.2849
Å
Cell b
6.8658
Å
Cell c
8.3465
Å
α angle
83.00
°
β angle
71.54
°
γ angle
67.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Zn2Hg
Nd
6.00 · 66.7%
Zn
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-33.4717
eV
Raw total energy
-33.4717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
10.4319
Total magnetisation
0.9899
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Nd2Zn Nd2Hg

Computed at

2023-07-10 16:22:17.872544

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: agm005703145).

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 agm005703145
data_agm005703145
_cell_length_a     5.28486
_cell_length_b     6.86578
_cell_length_c     8.34649
_cell_angle_alpha  83.00111
_cell_angle_beta   71.54310
_cell_angle_gamma  67.36436
_cell_volume       265.14351
_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 0.97725 0.20659 0.83890 1.00000
  Nd2 Nd 0.31616 0.20657 0.16112 1.00000
  Nd3 Nd 0.68384 0.79343 0.83888 1.00000
  Nd4 Nd 0.35037 0.79926 0.50001 1.00000
  Nd5 Nd 0.64963 0.20074 0.49999 1.00000
  Nd6 Nd 0.02275 0.79341 0.16110 1.00000
  Zn1 Zn 0.33345 0.49999 0.83311 1.00000
  Zn2 Zn 0.66655 0.50001 0.16689 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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