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Ba8Na3Zn2

Alexandria ALEX

Alex-ID: agm005646017 · Space group: Cmmm (#65)

Basic Information

Formula
Ba8Na3Zn2
Alex-ID
agm005646017
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
654.07
ų
Cell a
6.3614
Å
Cell b
10.3899
Å
Cell c
11.1766
Å
α angle
117.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na3Zn2
Ba
8.00 · 61.5%
Na
3.00 · 23.1%
Zn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
0.0299
eV/atom
Corrected total energy
-21.5068
eV
Raw total energy
-21.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6274
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Ba2Zn BaNa Ba

Computed at

2023-06-16 02:00:41.238840

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: agm005646017).

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 agm005646017
data_agm005646017
_cell_length_a     6.36142
_cell_length_b     10.38991
_cell_length_c     11.17660
_cell_angle_alpha  117.69770
_cell_angle_beta   90.00157
_cell_angle_gamma  90.00000
_cell_volume       654.06539
_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 0.00001 0.69982 0.39963 1.00000
  Ba2 Ba 0.99999 0.30018 0.60037 1.00000
  Ba3 Ba 0.00001 0.11037 0.22075 1.00000
  Ba4 Ba 0.99999 0.88963 0.77925 1.00000
  Ba5 Ba 0.49999 0.59049 0.72605 1.00000
  Ba6 Ba 0.49999 0.13556 0.72605 1.00000
  Ba7 Ba 0.50001 0.86444 0.27395 1.00000
  Ba8 Ba 0.50001 0.40951 0.27395 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.33032 0.00000 1.00000
  Na3 Na 1.00000 0.66968 1.00000 1.00000
  Zn1 Zn 0.49998 0.22860 0.45720 1.00000
  Zn2 Zn 0.50002 0.77140 0.54280 1.00000
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