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Nd8NiS3Br4

Alexandria ALEX

Alex-ID: agm004714943 · Space group: R-3m (#166)

Basic Information

Formula
Nd8NiS3Br4
Alex-ID
agm004714943
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
430.41
ų
Cell a
8.2129
Å
Cell b
8.7623
Å
Cell c
8.2128
Å
α angle
117.95
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8NiS3Br4
Nd
8.00 · 50.0%
Ni
1.00 · 6.3%
S
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-1.5202
eV/atom
Corrected total energy
-87.3601
eV
Raw total energy
-85.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
12.4992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Nd8S7 Nd3Ni NdNi Nd2SBr2

Computed at

2023-02-05 12:56:14.552263

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: agm004714943).

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 agm004714943
data_agm004714943
_cell_length_a     8.21286
_cell_length_b     8.76227
_cell_length_c     8.21280
_cell_angle_alpha  117.94803
_cell_angle_beta   120.00024
_cell_angle_gamma  90.00000
_cell_volume       430.40899
_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 0.22957 0.70147 0.97188 1.00000
  Nd2 Nd 0.22959 0.70149 0.45919 1.00000
  Nd3 Nd 0.26684 0.30056 0.53367 1.00000
  Nd4 Nd 0.74232 0.70147 0.97188 1.00000
  Nd5 Nd 0.25768 0.29853 0.02812 1.00000
  Nd6 Nd 0.73316 0.69944 0.46633 1.00000
  Nd7 Nd 0.77041 0.29851 0.54081 1.00000
  Nd8 Nd 0.77043 0.29853 0.02812 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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