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Nd6Hg3N2

Alexandria ALEX

Alex-ID: agm003348945 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd6Hg3N2
Alex-ID
agm003348945
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.83
ų
Cell a
4.9156
Å
Cell b
4.9156
Å
Cell c
12.9262
Å
α angle
100.96
°
β angle
100.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Hg3N2
Nd
6.00 · 54.5%
Hg
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.7035
eV/atom
Corrected total energy
-53.3603
eV
Raw total energy
-53.3603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
13.3259
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C6_179_spg139

Decomposition

Nd6N5 Nd3HgN NdHg

Computed at

2022-02-02 18:29:31.402628

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: agm003348945).

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 agm003348945
data_agm003348945
_cell_length_a     4.91558
_cell_length_b     4.91558
_cell_length_c     12.92622
_cell_angle_alpha  100.96094
_cell_angle_beta   100.96094
_cell_angle_gamma  90.00000
_cell_volume       300.83130
_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 0.08603 0.58603 0.17206 1.00000
  Nd2 Nd 0.58603 0.08603 0.17206 1.00000
  Nd3 Nd 0.91397 0.41397 0.82794 1.00000
  Nd4 Nd 0.41397 0.91397 0.82794 1.00000
  Nd5 Nd 0.69843 0.69843 0.39686 1.00000
  Nd6 Nd 0.30157 0.30157 0.60314 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.82593 0.82593 0.65186 1.00000
  Hg3 Hg 0.17407 0.17407 0.34814 1.00000
  N1 N 0.39291 0.39291 0.78582 1.00000
  N2 N 0.60709 0.60709 0.21418 1.00000
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