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NaNd2ErHg4

Alexandria ALEX

Alex-ID: agm017607872 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaNd2ErHg4
Alex-ID
agm017607872
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.09
ų
Cell a
9.2250
Å
Cell b
9.2250
Å
Cell c
9.2250
Å
α angle
33.42
°
β angle
33.42
°
γ angle
33.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2ErHg4
Na
1.00 · 12.5%
Nd
2.00 · 25.0%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3998
eV/atom
Corrected total energy
-20.0689
eV
Raw total energy
-20.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

NaNd2ErHg4

Computed at

2024-09-30 14:27:47.653465

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: agm017607872).

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 agm017607872
data_agm017607872
_cell_length_a     9.22504
_cell_length_b     9.22504
_cell_length_c     9.22504
_cell_angle_alpha  33.42146
_cell_angle_beta   33.42146
_cell_angle_gamma  33.42146
_cell_volume       212.09399
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.75363 0.75363 0.75363 1.00000
  Nd2 Nd 0.24637 0.24637 0.24637 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37282 0.37282 0.37282 1.00000
  Hg2 Hg 0.87740 0.87740 0.87740 1.00000
  Hg3 Hg 0.12260 0.12260 0.12260 1.00000
  Hg4 Hg 0.62718 0.62718 0.62718 1.00000
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