Navigation

HEAS Data Platform · Materials Science Database

Na(TiBr3)2

Alexandria ALEX

Alex-ID: agm005709451 · Space group: P-31m (#162)

Basic Information

Formula
Na(TiBr3)2
Alex-ID
agm005709451
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
259.85
ų
Cell a
6.8730
Å
Cell b
6.6072
Å
Cell c
6.6072
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TiBr3)2
Na
1.00 · 11.1%
Ti
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.2266
eV/atom
Corrected total energy
-38.1858
eV
Raw total energy
-38.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
7.1345
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

TiBr2 TiBr3 NaBr

Computed at

2023-07-08 19:58:26.608072

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: agm005709451).

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 agm005709451
data_agm005709451
_cell_length_a     6.87299
_cell_length_b     6.60724
_cell_length_c     6.60724
_cell_angle_alpha  119.99982
_cell_angle_beta   90.00026
_cell_angle_gamma  90.00026
_cell_volume       259.84690
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.66667 0.33333 1.00000
  Ti2 Ti 0.50000 0.33333 0.66667 1.00000
  Br1 Br 0.72204 0.64997 0.64997 1.00000
  Br2 Br 0.27796 0.64996 1.00000 1.00000
  Br3 Br 0.27796 1.00000 0.64996 1.00000
  Br4 Br 0.72204 0.35004 0.00000 1.00000
  Br5 Br 0.27796 0.35003 0.35003 1.00000
  Br6 Br 0.72204 0.00000 0.35004 1.00000
Get direct link