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Na2Pr2Hg3

Alexandria ALEX

Alex-ID: agm005558910 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2Pr2Hg3
Alex-ID
agm005558910
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.12
ų
Cell a
3.8326
Å
Cell b
3.7908
Å
Cell c
14.7253
Å
α angle
90.00
°
β angle
82.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pr2Hg3
Na
2.00 · 28.6%
Pr
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-15.4237
eV
Raw total energy
-15.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.0219
Total magnetisation
0.2822
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

NaPr3Hg4 Na8Hg3 Na

Computed at

2023-06-09 10:05:30.633188

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: agm005558910).

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 agm005558910
data_agm005558910
_cell_length_a     3.83262
_cell_length_b     3.79084
_cell_length_c     14.72534
_cell_angle_alpha  90.00000
_cell_angle_beta   82.52249
_cell_angle_gamma  90.00000
_cell_volume       212.12292
_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 0.69564 0.50000 0.60872 1.00000
  Na2 Na 0.30436 0.50000 0.39128 1.00000
  Pr1 Pr 0.56726 0.50000 0.86549 1.00000
  Pr2 Pr 0.43274 0.50000 0.13451 1.00000
  Hg1 Hg 0.86728 0.00000 0.26544 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.13272 0.00000 0.73456 1.00000
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