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Na2BeBr4

Alexandria ALEX

Alex-ID: agm096233129 · Space group: P1 (#1)

Basic Information

Formula
Na2BeBr4
Alex-ID
agm096233129
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.98
ų
Cell a
5.2082
Å
Cell b
4.8077
Å
Cell c
9.1232
Å
α angle
82.97
°
β angle
93.97
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BeBr4
Na
2.00 · 28.6%
Be
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-1.2548
eV/atom
Corrected total energy
-21.8396
eV
Raw total energy
-21.8396
eV

Electronic Structure

Indirect band gap
4.0267
eV
Direct band gap
4.0267
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_391_spg139

Decomposition

BeBr2 NaBr

Computed at

2025-04-10 15:01:27

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: agm096233129).

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 agm096233129
data_agm096233129
_cell_length_a     5.20816
_cell_length_b     4.80770
_cell_length_c     9.12316
_cell_angle_alpha  82.97482
_cell_angle_beta   93.96665
_cell_angle_gamma  84.63357
_cell_volume       224.97617
_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 0.22915 0.14854 0.83135 1.00000
  Na2 Na 0.62724 0.75972 0.48004 1.00000
  Be1 Be 0.61662 0.46478 0.13632 1.00000
  Br1 Br 0.31643 0.77834 0.14212 1.00000
  Br2 Br 0.17014 0.71878 0.64112 1.00000
  Br3 Br 0.81717 0.27867 0.33631 1.00000
  Br4 Br 0.72325 0.35117 0.93273 1.00000
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