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Nd2Sn3Hg2

Alexandria ALEX

Alex-ID: agm003308481 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sn3Hg2
Alex-ID
agm003308481
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.84
ų
Cell a
4.8344
Å
Cell b
6.8200
Å
Cell c
6.3424
Å
α angle
100.08
°
β angle
112.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sn3Hg2
Nd
2.00 · 28.6%
Sn
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.4443
eV/atom
Corrected total energy
-25.3855
eV
Raw total energy
-25.3855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
3.4816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Nd2Sn3Hg Nd2(SnHg)3

Computed at

2022-02-03 23:33:10.481388

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: agm003308481).

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 agm003308481
data_agm003308481
_cell_length_a     4.83443
_cell_length_b     6.82002
_cell_length_c     6.34242
_cell_angle_alpha  100.07686
_cell_angle_beta   112.40299
_cell_angle_gamma  90.00000
_cell_volume       189.83851
_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 0.60325 0.79142 0.20649 1.00000
  Nd2 Nd 0.39675 0.20858 0.79351 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.29089 0.65519 0.58178 1.00000
  Sn3 Sn 0.70911 0.34481 0.41822 1.00000
  Hg1 Hg 0.88481 0.88363 0.76963 1.00000
  Hg2 Hg 0.11519 0.11637 0.23037 1.00000
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