Navigation

HEAS Data Platform · Materials Science Database

Nd3InHg3

Alexandria ALEX

Alex-ID: agm005993650 · Space group: C2/m (#12)

Basic Information

Formula
Nd3InHg3
Alex-ID
agm005993650
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.51
ų
Cell a
7.2812
Å
Cell b
7.2812
Å
Cell c
7.6870
Å
α angle
89.60
°
β angle
89.60
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InHg3
Nd
6.00 · 42.9%
In
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.3234
eV/atom
Corrected total energy
-40.8665
eV
Raw total energy
-40.8665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
12.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

NdInHg NdHg

Computed at

2023-08-06 01:48:45.255666

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: agm005993650).

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 agm005993650
data_agm005993650
_cell_length_a     7.28117
_cell_length_b     7.28120
_cell_length_c     7.68703
_cell_angle_alpha  89.59728
_cell_angle_beta   89.59723
_cell_angle_gamma  90.33034
_cell_volume       407.50609
_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 0.07412 0.07411 0.75207 1.00000
  Nd2 Nd 0.44197 0.05483 0.24892 1.00000
  Nd3 Nd 0.05479 0.44196 0.24892 1.00000
  Nd4 Nd 0.55803 0.94517 0.75108 1.00000
  Nd5 Nd 0.94521 0.55804 0.75108 1.00000
  Nd6 Nd 0.92588 0.92589 0.24793 1.00000
  In1 In 0.35877 0.35877 0.93348 1.00000
  In2 In 0.64123 0.64123 0.06652 1.00000
  Hg1 Hg 0.34610 0.34611 0.54963 1.00000
  Hg2 Hg 0.24191 0.75810 0.49997 1.00000
  Hg3 Hg 0.75809 0.24190 0.50003 1.00000
  Hg4 Hg 0.24156 0.75844 0.00003 1.00000
  Hg5 Hg 0.75844 0.24156 0.99997 1.00000
  Hg6 Hg 0.65390 0.65389 0.45037 1.00000
Get direct link