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Nd2Hg(CN3)2

Alexandria ALEX

Alex-ID: agm004576178 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Hg(CN3)2
Alex-ID
agm004576178
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.42
ų
Cell a
5.8712
Å
Cell b
6.3825
Å
Cell c
6.3258
Å
α angle
109.88
°
β angle
90.04
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Hg(CN3)2
Nd
2.00 · 18.2%
Hg
1.00 · 9.1%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5513
eV/atom
Formation energy
-0.3055
eV/atom
Corrected total energy
-79.4284
eV
Raw total energy
-79.4284
eV

Electronic Structure

Indirect band gap
0.2825
eV
Direct band gap
0.2825
eV
DOS at Fermi level
0.8913
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

HgN2 Nd2(CN2)3 Hg NdN

Computed at

2022-06-23 08:18:08.123042

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: agm004576178).

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 agm004576178
data_agm004576178
_cell_length_a     5.87116
_cell_length_b     6.38251
_cell_length_c     6.32580
_cell_angle_alpha  109.88218
_cell_angle_beta   90.03596
_cell_angle_gamma  62.59424
_cell_volume       194.41574
_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 0.84113 0.31762 0.78012 1.00000
  Nd2 Nd 0.15887 0.68238 0.21988 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  C1 C 0.15396 0.69155 0.76053 1.00000
  C2 C 0.84604 0.30845 0.23947 1.00000
  N1 N 0.38520 0.60457 0.82440 1.00000
  N2 N 0.99035 0.39515 0.17539 1.00000
  N3 N 0.07346 0.85251 0.65239 1.00000
  N4 N 0.00965 0.60485 0.82461 1.00000
  N5 N 0.92654 0.14749 0.34761 1.00000
  N6 N 0.61480 0.39543 0.17560 1.00000
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