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Ba8Na2Hg3

Alexandria ALEX

Alex-ID: agm005643461 · Space group: Cmmm (#65)

Basic Information

Formula
Ba8Na2Hg3
Alex-ID
agm005643461
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
657.03
ų
Cell a
6.0182
Å
Cell b
12.0504
Å
Cell c
10.8806
Å
α angle
123.63
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na2Hg3
Ba
8.00 · 61.5%
Na
2.00 · 15.4%
Hg
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-21.2609
eV
Raw total energy
-21.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
11.3996
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

BaNa Ba2Hg

Computed at

2023-06-18 17:26:45.478893

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: agm005643461).

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 agm005643461
data_agm005643461
_cell_length_a     6.01818
_cell_length_b     12.05040
_cell_length_c     10.88059
_cell_angle_alpha  123.62683
_cell_angle_beta   90.00580
_cell_angle_gamma  90.00001
_cell_volume       657.03391
_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
  Ba1 Ba 0.00000 0.61026 0.22053 1.00000
  Ba2 Ba 1.00000 0.38974 0.77947 1.00000
  Ba3 Ba 0.00001 0.10861 0.21700 1.00000
  Ba4 Ba 0.99999 0.89139 0.78300 1.00000
  Ba5 Ba 0.50000 0.64364 0.78034 1.00000
  Ba6 Ba 0.50000 0.13599 0.77940 1.00000
  Ba7 Ba 0.50000 0.86401 0.22060 1.00000
  Ba8 Ba 0.50000 0.35636 0.21966 1.00000
  Na1 Na 0.50000 0.24954 0.49828 1.00000
  Na2 Na 0.50000 0.75046 0.50172 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.25555 0.99979 1.00000
  Hg3 Hg 1.00000 0.74445 0.00021 1.00000
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