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Na2Ca5Br12

Alexandria ALEX

Alex-ID: agm005668346 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ca5Br12
Alex-ID
agm005668346
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
619.64
ų
Cell a
8.2367
Å
Cell b
8.7519
Å
Cell c
10.3799
Å
α angle
107.73
°
β angle
90.00
°
γ angle
118.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca5Br12
Na
2.00 · 10.5%
Ca
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-1.8655
eV/atom
Corrected total energy
-68.1681
eV
Raw total energy
-68.1681
eV

Electronic Structure

Indirect band gap
3.9394
eV
Direct band gap
3.9618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_263_spg12

Decomposition

Na2CaBr4 CaBr2

Computed at

2023-06-25 23:54:31.159698

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: agm005668346).

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 agm005668346
data_agm005668346
_cell_length_a     8.23666
_cell_length_b     8.75189
_cell_length_c     10.37993
_cell_angle_alpha  107.73445
_cell_angle_beta   90.00000
_cell_angle_gamma  118.07095
_cell_volume       619.64230
_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 0.75841 0.00000 0.00000 1.00000
  Na2 Na 0.24159 1.00000 1.00000 1.00000
  Ca1 Ca 0.29767 0.59534 0.62072 1.00000
  Ca2 Ca 0.27232 0.54464 0.03484 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.72768 0.45536 0.96516 1.00000
  Ca5 Ca 0.70233 0.40466 0.37928 1.00000
  Br1 Br 0.92608 0.85216 0.17187 1.00000
  Br2 Br 0.06708 0.60760 0.84785 1.00000
  Br3 Br 0.54052 0.60760 0.84785 1.00000
  Br4 Br 0.09573 0.72869 0.49926 1.00000
  Br5 Br 0.63297 0.72869 0.49926 1.00000
  Br6 Br 0.53009 0.06017 0.81661 1.00000
  Br7 Br 0.46991 0.93983 0.18339 1.00000
  Br8 Br 0.90427 0.27131 0.50074 1.00000
  Br9 Br 0.36703 0.27131 0.50074 1.00000
  Br10 Br 0.93292 0.39240 0.15215 1.00000
  Br11 Br 0.45948 0.39240 0.15215 1.00000
  Br12 Br 0.07392 0.14784 0.82813 1.00000
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