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NdBr3

Alexandria ALEX

Alex-ID: agm002201498 · Space group: R-3 (#148)

Basic Information

Formula
NdBr3
Alex-ID
agm002201498
Elements
2
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
349.07
ų
Cell a
7.6021
Å
Cell b
7.6026
Å
Cell c
8.2549
Å
α angle
62.41
°
β angle
62.40
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBr3
Nd
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.8758
eV/atom
Corrected total energy
-34.5880
eV
Raw total energy
-34.5880
eV

Electronic Structure

Indirect band gap
4.0913
eV
Direct band gap
4.1583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_32_spg2

Decomposition

NdBr3

Computed at

2018-07-01 09:23:17

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: agm002201498).

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 agm002201498
data_agm002201498
_cell_length_a     7.60212
_cell_length_b     7.60259
_cell_length_c     8.25493
_cell_angle_alpha  62.41336
_cell_angle_beta   62.40131
_cell_angle_gamma  59.98253
_cell_volume       349.07045
_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
  Nd1 Nd 0.16681 0.16685 0.49938 1.00000
  Nd2 Nd 0.83319 0.83315 0.50062 1.00000
  Br1 Br 0.95368 0.58023 0.26179 1.00000
  Br2 Br 0.41981 0.79444 0.73829 1.00000
  Br3 Br 0.79423 0.04636 0.73827 1.00000
  Br4 Br 0.04632 0.41977 0.73821 1.00000
  Br5 Br 0.20577 0.95364 0.26173 1.00000
  Br6 Br 0.58019 0.20556 0.26171 1.00000
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