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NdSnBr4

Alexandria ALEX

Alex-ID: agm002330367 · Space group: P2/m (#10)

Basic Information

Formula
NdSnBr4
Alex-ID
agm002330367
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.40
ų
Cell a
3.8475
Å
Cell b
7.3055
Å
Cell c
8.1640
Å
α angle
82.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSnBr4
Nd
1.00 · 16.7%
Sn
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2402
eV/atom
Formation energy
-1.2049
eV/atom
Corrected total energy
-22.6964
eV
Raw total energy
-22.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
1.9638
Total magnetisation
0.2927
μB

Additional Information

Prototype ID

ABC4_577_spg10

Decomposition

SnBr2 NdBr3 Sn

Computed at

2019-02-03 09:58:28

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: agm002330367).

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 agm002330367
data_agm002330367
_cell_length_a     3.84747
_cell_length_b     7.30555
_cell_length_c     8.16397
_cell_angle_alpha  82.28804
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.39638
_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 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.76843 0.33862 1.00000
  Br2 Br 0.50000 0.74073 0.79847 1.00000
  Br3 Br 0.50000 0.25927 0.20153 1.00000
  Br4 Br 0.00000 0.23157 0.66138 1.00000
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