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Nd(In2Hg)6

Alexandria ALEX

Alex-ID: agm006114463 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd(In2Hg)6
Alex-ID
agm006114463
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
526.37
ų
Cell a
8.0741
Å
Cell b
8.0741
Å
Cell c
8.0741
Å
α angle
89.95
°
β angle
89.95
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(In2Hg)6
Nd
1.00 · 5.3%
In
12.00 · 63.2%
Hg
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-40.2026
eV
Raw total energy
-40.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_89_spg148

Decomposition

NdIn3 Hg In

Computed at

2023-08-25 20:39:59.683644

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: agm006114463).

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 agm006114463
data_agm006114463
_cell_length_a     8.07414
_cell_length_b     8.07414
_cell_length_c     8.07414
_cell_angle_alpha  89.94988
_cell_angle_beta   89.94988
_cell_angle_gamma  89.94988
_cell_volume       526.36582
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.44975 0.22150 0.54601 1.00000
  In2 In 0.22150 0.54601 0.44975 1.00000
  In3 In 0.54601 0.44975 0.22150 1.00000
  In4 In 0.55025 0.77850 0.45399 1.00000
  In5 In 0.77850 0.45399 0.55025 1.00000
  In6 In 0.45399 0.55025 0.77850 1.00000
  In7 In 0.01499 0.70879 0.71991 1.00000
  In8 In 0.28009 0.98501 0.29121 1.00000
  In9 In 0.29121 0.28009 0.98501 1.00000
  In10 In 0.98501 0.29121 0.28009 1.00000
  In11 In 0.71991 0.01499 0.70879 1.00000
  In12 In 0.70879 0.71991 0.01499 1.00000
  Hg1 Hg 0.08335 0.15814 0.63559 1.00000
  Hg2 Hg 0.84186 0.36441 0.91665 1.00000
  Hg3 Hg 0.36441 0.91665 0.84186 1.00000
  Hg4 Hg 0.91665 0.84186 0.36441 1.00000
  Hg5 Hg 0.15814 0.63559 0.08335 1.00000
  Hg6 Hg 0.63559 0.08335 0.15814 1.00000
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