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SrNdBr5

Alexandria ALEX

Alex-ID: agm005792071 · Space group: P2_1/m (#11)

Basic Information

Formula
SrNdBr5
Alex-ID
agm005792071
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
528.33
ų
Cell a
4.4085
Å
Cell b
8.4958
Å
Cell c
14.1245
Å
α angle
92.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdBr5
Sr
2.00 · 14.3%
Nd
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-1.9477
eV/atom
Corrected total energy
-56.9197
eV
Raw total energy
-56.9197
eV

Electronic Structure

Indirect band gap
3.2788
eV
Direct band gap
3.3384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_50_spg11

Decomposition

NdBr3 SrBr2

Computed at

2023-07-13 20:35:27.073774

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: agm005792071).

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 agm005792071
data_agm005792071
_cell_length_a     4.40852
_cell_length_b     8.49581
_cell_length_c     14.12450
_cell_angle_alpha  92.91768
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       528.33256
_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
  Sr1 Sr 0.75000 0.08511 0.14122 1.00000
  Sr2 Sr 0.25000 0.91489 0.85878 1.00000
  Nd1 Nd 0.25000 0.42270 0.35031 1.00000
  Nd2 Nd 0.75000 0.57730 0.64969 1.00000
  Br1 Br 0.25000 0.08068 0.31771 1.00000
  Br2 Br 0.75000 0.14375 0.92643 1.00000
  Br3 Br 0.75000 0.32106 0.48191 1.00000
  Br4 Br 0.25000 0.36022 0.14289 1.00000
  Br5 Br 0.25000 0.37457 0.70175 1.00000
  Br6 Br 0.75000 0.62543 0.29825 1.00000
  Br7 Br 0.75000 0.63978 0.85711 1.00000
  Br8 Br 0.25000 0.67894 0.51809 1.00000
  Br9 Br 0.25000 0.85625 0.07357 1.00000
  Br10 Br 0.75000 0.91932 0.68229 1.00000
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