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Nd3HgCl3

Alexandria ALEX

Alex-ID: agm005994908 · Space group: C2/m (#12)

Basic Information

Formula
Nd3HgCl3
Alex-ID
agm005994908
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.48
ų
Cell a
3.8843
Å
Cell b
8.5101
Å
Cell c
12.5333
Å
α angle
88.40
°
β angle
81.08
°
γ angle
76.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HgCl3
Nd
6.00 · 42.9%
Hg
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-1.6057
eV/atom
Corrected total energy
-59.3588
eV
Raw total energy
-59.3588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
9.2981
Total magnetisation
1.1170
μB

Additional Information

Prototype ID

AB3C3_712_spg12

Decomposition

Nd2Cl3 NdHg

Computed at

2023-08-04 20:17:44.977612

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: agm005994908).

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 agm005994908
data_agm005994908
_cell_length_a     3.88430
_cell_length_b     8.51012
_cell_length_c     12.53331
_cell_angle_alpha  88.40268
_cell_angle_beta   81.08418
_cell_angle_gamma  76.80994
_cell_volume       398.48337
_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 0.09313 0.28470 0.52941 1.00000
  Nd2 Nd 0.90687 0.71530 0.47059 1.00000
  Nd3 Nd 0.28976 0.18616 0.23408 1.00000
  Nd4 Nd 0.71024 0.81384 0.76592 1.00000
  Nd5 Nd 0.88760 0.38465 0.84058 1.00000
  Nd6 Nd 0.11240 0.61535 0.15942 1.00000
  Hg1 Hg 0.39487 0.54631 0.66451 1.00000
  Hg2 Hg 0.60513 0.45369 0.33549 1.00000
  Cl1 Cl 0.32176 0.95801 0.39827 1.00000
  Cl2 Cl 0.67824 0.04199 0.60173 1.00000
  Cl3 Cl 0.32647 0.32653 0.02073 1.00000
  Cl4 Cl 0.67353 0.67347 0.97927 1.00000
  Cl5 Cl 0.94602 0.95696 0.15073 1.00000
  Cl6 Cl 0.05398 0.04304 0.84927 1.00000
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