Navigation

HEAS Data Platform · Materials Science Database

Na3GaBr4

Alexandria ALEX

Alex-ID: agm006037745 · Space group: Cmmm (#65)

Basic Information

Formula
Na3GaBr4
Alex-ID
agm006037745
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.01
ų
Cell a
4.3085
Å
Cell b
7.5055
Å
Cell c
7.5055
Å
α angle
70.66
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3GaBr4
Na
3.00 · 37.5%
Br
4.00 · 50.0%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.2957
eV/atom
Corrected total energy
-24.0438
eV
Raw total energy
-24.0438
eV

Electronic Structure

Indirect band gap
3.1895
eV
Direct band gap
3.2319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

NaGaBr3 Ga NaBr

Computed at

2023-10-20 01:41:47

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: agm006037745).

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 agm006037745
data_agm006037745
_cell_length_a     4.30848
_cell_length_b     7.50548
_cell_length_c     7.50549
_cell_angle_alpha  70.66255
_cell_angle_beta   89.99483
_cell_angle_gamma  89.99480
_cell_volume       229.01424
_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 0.49996 0.00012 0.49996 1.00000
  Na2 Na 0.99993 0.00010 0.99998 1.00000
  Na3 Na 0.99995 0.50012 0.49998 1.00000
  Br1 Br 0.99996 0.76060 0.73949 1.00000
  Br2 Br 0.50004 0.75516 0.25502 1.00000
  Br3 Br 0.99997 0.23965 0.26045 1.00000
  Br4 Br 0.49986 0.24507 0.74493 1.00000
  Ga1 Ga 0.49998 0.50011 0.99997 1.00000
Get direct link