Navigation

HEAS Data Platform · Materials Science Database

Nd4Sn3Hg

Alexandria ALEX

Alex-ID: agm003553791 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4Sn3Hg
Alex-ID
agm003553791
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
242.19
ų
Cell a
4.6048
Å
Cell b
4.4555
Å
Cell c
11.8044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sn3Hg
Nd
4.00 · 50.0%
Sn
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.6805
eV/atom
Corrected total energy
-36.9027
eV
Raw total energy
-36.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
8.7729
Total magnetisation
0.0109
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Nd3Hg4 Nd5Sn4 NdSn

Computed at

2022-03-23 03:07:23.368127

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: agm003553791).

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 agm003553791
data_agm003553791
_cell_length_a     4.60481
_cell_length_b     4.45547
_cell_length_c     11.80442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.18621
_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 0.50000 0.50000 0.36165 1.00000
  Nd2 Nd 0.00000 0.50000 0.86257 1.00000
  Nd3 Nd 0.00000 0.00000 0.13612 1.00000
  Nd4 Nd 0.50000 0.00000 0.63664 1.00000
  Sn1 Sn 0.00000 0.50000 0.58911 1.00000
  Sn2 Sn 0.00000 0.00000 0.41137 1.00000
  Sn3 Sn 0.50000 0.00000 0.91536 1.00000
  Hg1 Hg 0.50000 0.50000 0.08718 1.00000
Get direct link