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Nd(SeBr3)2

Alexandria ALEX

Alex-ID: agm097536784 · Space group: C2/m (#12)

Basic Information

Formula
Nd(SeBr3)2
Alex-ID
agm097536784
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.07
ų
Cell a
5.8781
Å
Cell b
5.8781
Å
Cell c
13.1721
Å
α angle
102.72
°
β angle
77.28
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SeBr3)2
Nd
1.00 · 11.1%
Se
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.7635
eV/atom
Corrected total energy
-28.6623
eV
Raw total energy
-28.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6231_spg2

Decomposition

SeBr SeBr4 NdBr3

Computed at

2025-04-08 14:32:48

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: agm097536784).

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 agm097536784
data_agm097536784
_cell_length_a     5.87806
_cell_length_b     5.87806
_cell_length_c     13.17208
_cell_angle_alpha  102.71772
_cell_angle_beta   77.28228
_cell_angle_gamma  89.08763
_cell_volume       432.06705
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.13773 0.86227 0.43113 1.00000
  Se2 Se 0.86227 0.13773 0.56887 1.00000
  Br1 Br 0.41352 0.58648 0.22929 1.00000
  Br2 Br 0.58648 0.41352 0.77071 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.50000 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.50000 0.00000 1.00000
  Br6 Br 0.00000 0.50000 0.50000 1.00000
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