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Nd2S2Br

Alexandria ALEX

Alex-ID: agm005962365 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2S2Br
Alex-ID
agm005962365
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.80
ų
Cell a
4.0357
Å
Cell b
10.8815
Å
Cell c
8.1099
Å
α angle
56.29
°
β angle
90.01
°
γ angle
79.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2S2Br
Nd
4.00 · 40.0%
S
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-2.2326
eV/atom
Corrected total energy
-61.2713
eV
Raw total energy
-58.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.5651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_723_spg44

Decomposition

NdSBr NdS

Computed at

2023-08-04 10:39:04.455104

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: agm005962365).

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 agm005962365
data_agm005962365
_cell_length_a     4.03572
_cell_length_b     10.88149
_cell_length_c     8.10988
_cell_angle_alpha  56.29420
_cell_angle_beta   90.00805
_cell_angle_gamma  79.30171
_cell_volume       288.79721
_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 0.16411 0.67166 0.99718 1.00000
  Nd2 Nd 0.83585 0.32834 0.50282 1.00000
  Nd3 Nd 0.83589 0.32834 0.00282 1.00000
  Nd4 Nd 0.16415 0.67166 0.49718 1.00000
  S1 S 0.32887 0.34231 0.24240 1.00000
  S2 S 0.67116 0.65767 0.25762 1.00000
  S3 S 0.67113 0.65769 0.75760 1.00000
  S4 S 0.32884 0.34233 0.74238 1.00000
  Br1 Br 0.00492 1.00000 0.24982 1.00000
  Br2 Br 0.99508 0.00000 0.75018 1.00000
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