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Cs3NdBr6

Alexandria ALEX

Alex-ID: agm003571306 · Space group: C2/m (#12)

Basic Information

Formula
Cs3NdBr6
Alex-ID
agm003571306
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
479.32
ų
Cell a
8.8968
Å
Cell b
8.5465
Å
Cell c
8.5465
Å
α angle
61.04
°
β angle
62.39
°
γ angle
62.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NdBr6
Cs
3.00 · 30.0%
Nd
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.8631
eV/atom
Corrected total energy
-36.0095
eV
Raw total energy
-36.0094
eV

Electronic Structure

Indirect band gap
4.3681
eV
Direct band gap
4.4532
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Cs3NdBr6

Computed at

2022-03-28 02:17:15.519144

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: agm003571306).

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 agm003571306
data_agm003571306
_cell_length_a     8.89678
_cell_length_b     8.54650
_cell_length_c     8.54650
_cell_angle_alpha  61.03903
_cell_angle_beta   62.39498
_cell_angle_gamma  62.39498
_cell_volume       479.32093
_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
  Cs1 Cs 0.27942 0.24255 0.24255 1.00000
  Cs2 Cs 0.72058 0.75745 0.75745 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.35219 0.19418 0.66423 1.00000
  Br2 Br 0.64781 0.33577 0.80582 1.00000
  Br3 Br 0.64781 0.80582 0.33577 1.00000
  Br4 Br 0.35219 0.66423 0.19418 1.00000
  Br5 Br 0.17107 0.71282 0.71282 1.00000
  Br6 Br 0.82893 0.28718 0.28718 1.00000
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