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NaPr2SmHg4

Alexandria ALEX

Alex-ID: agm017144963 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaPr2SmHg4
Alex-ID
agm017144963
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.89
ų
Cell a
9.3917
Å
Cell b
9.3917
Å
Cell c
9.3917
Å
α angle
33.10
°
β angle
33.10
°
γ angle
33.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPr2SmHg4
Na
1.00 · 12.5%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3961
eV/atom
Corrected total energy
-20.2232
eV
Raw total energy
-20.2232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.0294
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

NaSm3Hg4 NaPr3Hg4

Computed at

2024-10-27 05:12:25.017525

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: agm017144963).

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 agm017144963
data_agm017144963
_cell_length_a     9.39173
_cell_length_b     9.39173
_cell_length_c     9.39173
_cell_angle_alpha  33.09990
_cell_angle_beta   33.09990
_cell_angle_gamma  33.09990
_cell_volume       219.88757
_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 0.75454 0.75454 0.75454 1.00000
  Pr2 Pr 0.24546 0.24546 0.24546 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37399 0.37399 0.37399 1.00000
  Hg2 Hg 0.87650 0.87650 0.87650 1.00000
  Hg3 Hg 0.12350 0.12350 0.12350 1.00000
  Hg4 Hg 0.62601 0.62601 0.62601 1.00000
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