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Na2ZrBr6

Alexandria ALEX

Alex-ID: agm005585986 · Space group: P2_1/c (#14)

Basic Information

Formula
Na2ZrBr6
Alex-ID
agm005585986
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
584.15
ų
Cell a
7.1385
Å
Cell b
7.5375
Å
Cell c
10.8658
Å
α angle
90.00
°
β angle
92.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZrBr6
Na
4.00 · 22.2%
Zr
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.4595
eV/atom
Corrected total energy
-68.7181
eV
Raw total energy
-68.7181
eV

Electronic Structure

Indirect band gap
2.7200
eV
Direct band gap
2.7365
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Na2ZrBr6

Computed at

2023-07-08 18:54:28.739321

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: agm005585986).

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 agm005585986
data_agm005585986
_cell_length_a     7.13852
_cell_length_b     7.53752
_cell_length_c     10.86581
_cell_angle_alpha  90.00000
_cell_angle_beta   92.38828
_cell_angle_gamma  90.00000
_cell_volume       584.14560
_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 0.95753 0.41181 0.77726 1.00000
  Na2 Na 0.54247 0.91181 0.72274 1.00000
  Na3 Na 0.45753 0.08819 0.27726 1.00000
  Na4 Na 0.04247 0.58819 0.22274 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.85011 0.93618 0.27595 1.00000
  Br2 Br 0.83605 0.70971 0.58326 1.00000
  Br3 Br 0.79716 0.69076 0.94457 1.00000
  Br4 Br 0.70284 0.19076 0.55543 1.00000
  Br5 Br 0.66395 0.20971 0.91674 1.00000
  Br6 Br 0.64989 0.43618 0.22405 1.00000
  Br7 Br 0.14989 0.06382 0.72405 1.00000
  Br8 Br 0.16395 0.29029 0.41674 1.00000
  Br9 Br 0.20284 0.30924 0.05543 1.00000
  Br10 Br 0.29716 0.80924 0.44457 1.00000
  Br11 Br 0.33605 0.79029 0.08326 1.00000
  Br12 Br 0.35011 0.56382 0.77595 1.00000
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