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NaCe2Br6

Alexandria ALEX

Alex-ID: agm005586007 · Space group: R3 (#146)

Basic Information

Formula
NaCe2Br6
Alex-ID
agm005586007
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
339.68
ų
Cell a
7.5782
Å
Cell b
7.5782
Å
Cell c
8.1110
Å
α angle
62.15
°
β angle
62.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe2Br6
Na
1.00 · 11.1%
Ce
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.6802
eV/atom
Corrected total energy
-38.3458
eV
Raw total energy
-38.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1051
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

Na4Ce2Br9 Ce2Br5

Computed at

2023-07-08 20:23:51.063531

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: agm005586007).

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 agm005586007
data_agm005586007
_cell_length_a     7.57820
_cell_length_b     7.57820
_cell_length_c     8.11101
_cell_angle_alpha  62.15021
_cell_angle_beta   62.15024
_cell_angle_gamma  59.99999
_cell_volume       339.67824
_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 0.79110 0.79110 0.62669 1.00000
  Ce1 Ce 0.29186 0.29186 0.12441 1.00000
  Ce2 Ce 0.46983 0.46983 0.59050 1.00000
  Br1 Br 0.55428 0.20320 0.36191 1.00000
  Br2 Br 0.20320 0.88060 0.36191 1.00000
  Br3 Br 0.88060 0.55428 0.36191 1.00000
  Br4 Br 0.39593 0.68339 0.85657 1.00000
  Br5 Br 0.68339 0.06411 0.85657 1.00000
  Br6 Br 0.06411 0.39593 0.85657 1.00000
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