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Na5NdHg6

Alexandria ALEX

Alex-ID: agm006109873 · Space group: P2/m (#10)

Basic Information

Formula
Na5NdHg6
Alex-ID
agm006109873
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
314.17
ų
Cell a
5.3777
Å
Cell b
7.4366
Å
Cell c
8.1732
Å
α angle
90.00
°
β angle
73.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5NdHg6
Na
5.00 · 41.7%
Nd
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2408
eV/atom
Corrected total energy
-16.4233
eV
Raw total energy
-16.4233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.2611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

NaNdHg2 NaHg

Computed at

2023-09-17 22:30:17.978846

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: agm006109873).

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 agm006109873
data_agm006109873
_cell_length_a     5.37774
_cell_length_b     7.43661
_cell_length_c     8.17322
_cell_angle_alpha  89.99558
_cell_angle_beta   73.97811
_cell_angle_gamma  89.99777
_cell_volume       314.16818
_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
  Na1 Na 0.62010 0.49999 0.67475 1.00000
  Na2 Na 0.36130 0.00001 0.34369 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.63870 0.99999 0.65631 1.00000
  Na5 Na 0.37990 0.50001 0.32525 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.88393 0.74060 0.33238 1.00000
  Hg2 Hg 0.88390 0.25938 0.33239 1.00000
  Hg3 Hg 0.49990 0.23772 0.99999 1.00000
  Hg4 Hg 0.50010 0.76228 0.00001 1.00000
  Hg5 Hg 0.11610 0.74062 0.66761 1.00000
  Hg6 Hg 0.11607 0.25940 0.66762 1.00000
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