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Nd(SeBr2)6

Alexandria ALEX

Alex-ID: agm006105151 · Space group: R-3 (#148)

Basic Information

Formula
Nd(SeBr2)6
Alex-ID
agm006105151
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
728.74
ų
Cell a
9.3380
Å
Cell b
9.3380
Å
Cell c
9.3380
Å
α angle
73.36
°
β angle
73.36
°
γ angle
73.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SeBr2)6
Nd
1.00 · 5.3%
Se
6.00 · 31.6%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.3314
eV/atom
Corrected total energy
-52.0877
eV
Raw total energy
-52.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_323_spg148

Decomposition

SeBr SeBr4 NdBr3

Computed at

2023-08-26 15:25:23.617068

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: agm006105151).

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 agm006105151
data_agm006105151
_cell_length_a     9.33801
_cell_length_b     9.33801
_cell_length_c     9.33801
_cell_angle_alpha  73.36027
_cell_angle_beta   73.36028
_cell_angle_gamma  73.36026
_cell_volume       728.73564
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.23662 0.32402 0.50170 1.00000
  Se2 Se 0.67598 0.49830 0.76338 1.00000
  Se3 Se 0.49830 0.76338 0.67598 1.00000
  Se4 Se 0.76338 0.67598 0.49830 1.00000
  Se5 Se 0.32402 0.50170 0.23662 1.00000
  Se6 Se 0.50170 0.23662 0.32402 1.00000
  Br1 Br 0.56719 0.97365 0.71600 1.00000
  Br2 Br 0.97365 0.71600 0.56719 1.00000
  Br3 Br 0.71600 0.56719 0.97365 1.00000
  Br4 Br 0.43281 0.02635 0.28400 1.00000
  Br5 Br 0.02635 0.28400 0.43281 1.00000
  Br6 Br 0.28400 0.43281 0.02635 1.00000
  Br7 Br 0.16226 0.84902 0.74496 1.00000
  Br8 Br 0.25504 0.83774 0.15098 1.00000
  Br9 Br 0.15098 0.25504 0.83774 1.00000
  Br10 Br 0.83774 0.15098 0.25504 1.00000
  Br11 Br 0.74496 0.16226 0.84902 1.00000
  Br12 Br 0.84902 0.74496 0.16226 1.00000
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