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Na5Hg5Ir2

Alexandria ALEX

Alex-ID: agm011807736 · Space group: R-3m (#166)

Basic Information

Formula
Na5Hg5Ir2
Alex-ID
agm011807736
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.87
ų
Cell a
13.3176
Å
Cell b
13.3176
Å
Cell c
13.3176
Å
α angle
21.29
°
β angle
21.29
°
γ angle
21.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Hg5Ir2
Na
5.00 · 41.7%
Hg
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-25.9131
eV
Raw total energy
-25.9131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_84_spg12

Decomposition

NaHg Ir

Computed at

2024-06-24 11:29:38.762042

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: agm011807736).

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 agm011807736
data_agm011807736
_cell_length_a     13.31757
_cell_length_b     13.31757
_cell_length_c     13.31757
_cell_angle_alpha  21.29407
_cell_angle_beta   21.29407
_cell_angle_gamma  21.29407
_cell_volume       272.87120
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.80085 0.80085 0.80085 1.00000
  Na3 Na 0.72534 0.72534 0.72534 1.00000
  Na4 Na 0.27466 0.27466 0.27466 1.00000
  Na5 Na 0.19915 0.19915 0.19915 1.00000
  Hg1 Hg 0.36007 0.36007 0.36007 1.00000
  Hg2 Hg 0.90335 0.90335 0.90335 1.00000
  Hg3 Hg 0.09665 0.09665 0.09665 1.00000
  Hg4 Hg 0.63993 0.63993 0.63993 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.56948 0.56948 0.56948 1.00000
  Ir2 Ir 0.43052 0.43052 0.43052 1.00000
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