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Na2CaBr6

Alexandria ALEX

Alex-ID: agm097204331 · Space group: Pm (#6)

Basic Information

Formula
Na2CaBr6
Alex-ID
agm097204331
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
332.58
ų
Cell a
5.7941
Å
Cell b
6.0228
Å
Cell c
9.8072
Å
α angle
90.08
°
β angle
103.65
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaBr6
Na
2.00 · 22.2%
Ca
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-1.2708
eV/atom
Corrected total energy
-26.1150
eV
Raw total energy
-26.1150
eV

Electronic Structure

Indirect band gap
1.4455
eV
Direct band gap
1.4545
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_70_spg2

Decomposition

Na2CaBr4 Br

Computed at

2025-04-07 02:49:58

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: agm097204331).

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 agm097204331
data_agm097204331
_cell_length_a     5.79415
_cell_length_b     6.02280
_cell_length_c     9.80720
_cell_angle_alpha  90.07877
_cell_angle_beta   103.64756
_cell_angle_gamma  89.96207
_cell_volume       332.57797
_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 0.90922 0.99963 0.69565 1.00000
  Na2 Na 0.26596 0.00200 0.38123 1.00000
  Ca1 Ca 0.74321 0.50091 0.33731 1.00000
  Br1 Br 0.50920 0.49834 0.03672 1.00000
  Br2 Br 0.95331 0.49966 0.63617 1.00000
  Br3 Br 0.23131 0.50108 0.30989 1.00000
  Br4 Br 0.74098 0.49889 0.85421 1.00000
  Br5 Br 0.74766 0.00064 0.33253 1.00000
  Br6 Br 0.39915 0.99886 0.66629 1.00000
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