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Na2CaBr4

Alexandria ALEX

Alex-ID: agm063483538 · Space group: Imma (#74)

Basic Information

Formula
Na2CaBr4
Alex-ID
agm063483538
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
468.46
ų
Cell a
8.7614
Å
Cell b
8.7614
Å
Cell c
8.7614
Å
α angle
120.01
°
β angle
121.86
°
γ angle
88.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaBr4
Na
4.00 · 28.6%
Ca
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7591
eV/atom
Corrected total energy
-47.2908
eV
Raw total energy
-47.2908
eV

Electronic Structure

Indirect band gap
4.3271
eV
Direct band gap
4.3376
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Na2CaBr4

Computed at

2024-11-10 10:51:06.160551

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: agm063483538).

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 agm063483538
data_agm063483538
_cell_length_a     8.76138
_cell_length_b     8.76138
_cell_length_c     8.76138
_cell_angle_alpha  120.01465
_cell_angle_beta   121.85992
_cell_angle_gamma  88.39174
_cell_volume       468.46194
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.13918 0.38918 0.75000 1.00000
  Na4 Na 0.86082 0.61082 0.25000 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.26980 0.25573 0.48593 1.00000
  Br2 Br 0.73020 0.21613 0.98593 1.00000
  Br3 Br 0.26980 0.78387 0.01407 1.00000
  Br4 Br 0.73020 0.74427 0.51407 1.00000
  Br5 Br 0.26251 0.24513 0.01738 1.00000
  Br6 Br 0.72775 0.24513 0.48262 1.00000
  Br7 Br 0.27225 0.75487 0.51738 1.00000
  Br8 Br 0.73749 0.75487 0.98262 1.00000
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