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Nd3Sn2Hg3

Alexandria ALEX

Alex-ID: agm009580962 · Space group: Pmmm (#47)

Basic Information

Formula
Nd3Sn2Hg3
Alex-ID
agm009580962
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
219.47
ų
Cell a
5.2174
Å
Cell b
4.9626
Å
Cell c
8.4763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sn2Hg3
Nd
3.00 · 37.5%
Sn
2.00 · 25.0%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-27.0204
eV
Raw total energy
-27.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

NdSn NdHg3

Computed at

2024-06-01 18:15:39.322478

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: agm009580962).

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 agm009580962
data_agm009580962
_cell_length_a     5.21736
_cell_length_b     4.96263
_cell_length_c     8.47632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.46743
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.75340 1.00000
  Sn2 Sn 0.00000 0.00000 0.24660 1.00000
  Hg1 Hg 0.50000 0.50000 0.75222 1.00000
  Hg2 Hg 0.50000 0.50000 0.24778 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
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