Navigation

HEAS Data Platform · Materials Science Database

Nd3In3Hg2

Alexandria ALEX

Alex-ID: agm003332007 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3In3Hg2
Alex-ID
agm003332007
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.49
ų
Cell a
4.7700
Å
Cell b
5.1029
Å
Cell c
9.6307
Å
α angle
105.34
°
β angle
104.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In3Hg2
Nd
3.00 · 37.5%
In
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.4152
eV/atom
Corrected total energy
-26.6695
eV
Raw total energy
-26.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
3.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Nd3In5 NdInHg NdHg

Computed at

2022-01-22 19:40:33.498172

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: agm003332007).

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 agm003332007
data_agm003332007
_cell_length_a     4.77002
_cell_length_b     5.10290
_cell_length_c     9.63070
_cell_angle_alpha  105.33664
_cell_angle_beta   104.33829
_cell_angle_gamma  90.00000
_cell_volume       218.49120
_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 0.85823 0.35962 0.71645 1.00000
  Nd2 Nd 0.14177 0.64038 0.28355 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.36968 0.86993 0.73937 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.63032 0.13007 0.26063 1.00000
  Hg1 Hg 0.75598 0.75704 0.51196 1.00000
  Hg2 Hg 0.24402 0.24296 0.48804 1.00000
Get direct link