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NaPr2ErHg4

Alexandria ALEX

Alex-ID: agm014184535 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaPr2ErHg4
Alex-ID
agm014184535
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.97
ų
Cell a
9.2702
Å
Cell b
9.2702
Å
Cell c
9.2702
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr2ErHg4
Na
1.00 · 12.5%
Pr
2.00 · 25.0%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3994
eV/atom
Corrected total energy
-20.0886
eV
Raw total energy
-20.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NaPr3Hg4 NaPrHg2 ErHg

Computed at

2024-07-21 23:53:53.298938

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: agm014184535).

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 agm014184535
data_agm014184535
_cell_length_a     9.27018
_cell_length_b     9.27018
_cell_length_c     9.27018
_cell_angle_alpha  33.40025
_cell_angle_beta   33.40025
_cell_angle_gamma  33.40025
_cell_volume       214.97374
_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
  Pr1 Pr 0.75357 0.75357 0.75357 1.00000
  Pr2 Pr 0.24643 0.24643 0.24643 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37260 0.37260 0.37260 1.00000
  Hg2 Hg 0.87755 0.87755 0.87755 1.00000
  Hg3 Hg 0.12245 0.12245 0.12245 1.00000
  Hg4 Hg 0.62740 0.62740 0.62740 1.00000
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