Navigation

HEAS Data Platform · Materials Science Database

Na2CeBr6

Alexandria ALEX

Alex-ID: agm017144067 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Na2CeBr6
Alex-ID
agm017144067
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
633.62
ų
Cell a
6.9635
Å
Cell b
6.9635
Å
Cell c
13.0667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeBr6
Na
4.00 · 22.2%
Ce
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.5688
eV/atom
Corrected total energy
-65.4565
eV
Raw total energy
-65.4565
eV

Electronic Structure

Indirect band gap
0.9320
eV
Direct band gap
0.9342
eV
DOS at Fermi level
-0.1619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Na2CeBr6

Computed at

2024-12-19 07:56:24

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: agm017144067).

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 agm017144067
data_agm017144067
_cell_length_a     6.96355
_cell_length_b     6.96355
_cell_length_c     13.06674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       633.61954
_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 0.33452 1.00000
  Na2 Na 0.50000 0.50000 0.83452 1.00000
  Na3 Na 0.50000 0.50000 0.16548 1.00000
  Na4 Na 0.00000 0.00000 0.66548 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.30580 0.30580 0.34315 1.00000
  Br2 Br 0.69420 0.69420 0.34315 1.00000
  Br3 Br 0.19420 0.80580 0.84315 1.00000
  Br4 Br 0.80580 0.19420 0.84315 1.00000
  Br5 Br 0.19420 0.80580 0.15685 1.00000
  Br6 Br 0.80580 0.19420 0.15685 1.00000
  Br7 Br 0.30580 0.30580 0.65685 1.00000
  Br8 Br 0.69420 0.69420 0.65685 1.00000
  Br9 Br 0.28554 0.28554 0.00000 1.00000
  Br10 Br 0.71446 0.71446 0.00000 1.00000
  Br11 Br 0.21446 0.78554 0.50000 1.00000
  Br12 Br 0.78554 0.21446 0.50000 1.00000
Get direct link