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Ba4NaHg

Alexandria ALEX

Alex-ID: agm003746073 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba4NaHg
Alex-ID
agm003746073
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
679.73
ų
Cell a
8.9017
Å
Cell b
8.7441
Å
Cell c
8.7878
Å
α angle
90.00
°
β angle
96.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NaHg
Ba
8.00 · 66.7%
Na
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-19.5068
eV
Raw total energy
-19.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.1381
Total magnetisation
-0.0080
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

BaNa Ba2Hg Ba

Computed at

2022-04-18 17:11:37.431057

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: agm003746073).

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 agm003746073
data_agm003746073
_cell_length_a     8.90166
_cell_length_b     8.74411
_cell_length_c     8.78783
_cell_angle_alpha  90.00000
_cell_angle_beta   96.41777
_cell_angle_gamma  90.00000
_cell_volume       679.73309
_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 0.87667 0.64627 0.16307 1.00000
  Ba2 Ba 0.62333 0.14627 0.83693 1.00000
  Ba3 Ba 0.31315 0.33368 0.36128 1.00000
  Ba4 Ba 0.18685 0.83368 0.63872 1.00000
  Ba5 Ba 0.12333 0.35373 0.83693 1.00000
  Ba6 Ba 0.37667 0.85373 0.16307 1.00000
  Ba7 Ba 0.68685 0.66632 0.63872 1.00000
  Ba8 Ba 0.81315 0.16632 0.36128 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
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