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Nd8Ir3SBr4

Alexandria ALEX

Alex-ID: agm004714975 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Ir3SBr4
Alex-ID
agm004714975
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
469.33
ų
Cell a
8.4026
Å
Cell b
9.0806
Å
Cell c
8.4026
Å
α angle
117.56
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ir3SBr4
Nd
8.00 · 50.0%
Ir
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-1.2387
eV/atom
Corrected total energy
-95.3994
eV
Raw total energy
-94.7359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Nd7Ir3 Nd2IrBr Nd2SBr2 NdS

Computed at

2023-02-05 18:02:03.266684

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: agm004714975).

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 agm004714975
data_agm004714975
_cell_length_a     8.40264
_cell_length_b     9.08059
_cell_length_c     8.40262
_cell_angle_alpha  117.56405
_cell_angle_beta   120.00006
_cell_angle_gamma  90.00000
_cell_volume       469.32645
_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 0.23874 0.69723 0.95850 1.00000
  Nd2 Nd 0.23878 0.69725 0.47755 1.00000
  Nd3 Nd 0.26848 0.30547 0.53697 1.00000
  Nd4 Nd 0.71976 0.69723 0.95850 1.00000
  Nd5 Nd 0.28024 0.30277 0.04150 1.00000
  Nd6 Nd 0.73152 0.69453 0.46303 1.00000
  Nd7 Nd 0.76122 0.30275 0.52245 1.00000
  Nd8 Nd 0.76126 0.30277 0.04150 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 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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