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CsNd(SnBr4)2

Alexandria ALEX

Alex-ID: agm013469458 · Space group: P-1 (#2)

Basic Information

Formula
CsNd(SnBr4)2
Alex-ID
agm013469458
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
548.59
ų
Cell a
7.9551
Å
Cell b
7.7660
Å
Cell c
8.8910
Å
α angle
89.65
°
β angle
92.83
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd(SnBr4)2
Cs
1.00 · 8.3%
Nd
1.00 · 8.3%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.3299
eV/atom
Corrected total energy
-42.9758
eV
Raw total energy
-42.9758
eV

Electronic Structure

Indirect band gap
2.8425
eV
Direct band gap
2.9752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_386_spg2

Decomposition

CsSnBr3 CsNd2Br7 SnBr2

Computed at

2025-02-26 18:40:07

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: agm013469458).

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 agm013469458
data_agm013469458
_cell_length_a     7.95514
_cell_length_b     7.76603
_cell_length_c     8.89103
_cell_angle_alpha  89.64853
_cell_angle_beta   92.83206
_cell_angle_gamma  90.46808
_cell_volume       548.58866
_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 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00330 0.48819 0.74308 1.00000
  Sn2 Sn 0.99670 0.51181 0.25692 1.00000
  Br1 Br 0.80887 0.84714 0.23775 1.00000
  Br2 Br 0.78775 0.30464 0.96816 1.00000
  Br3 Br 0.20405 0.19401 0.22222 1.00000
  Br4 Br 0.19113 0.15286 0.76225 1.00000
  Br5 Br 0.21225 0.69536 0.03184 1.00000
  Br6 Br 0.79595 0.80599 0.77778 1.00000
  Br7 Br 0.21923 0.61472 0.49388 1.00000
  Br8 Br 0.78077 0.38528 0.50612 1.00000
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