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Nd6Ni2IrBr3

Alexandria ALEX

Alex-ID: agm004597015 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Ni2IrBr3
Alex-ID
agm004597015
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.95
ų
Cell a
4.1243
Å
Cell b
9.1005
Å
Cell c
9.9821
Å
α angle
111.06
°
β angle
101.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ni2IrBr3
Nd
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.9007
eV/atom
Corrected total energy
-64.8898
eV
Raw total energy
-64.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
8.6583
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Nd3Ni NdNi Nd3IrBr3

Computed at

2022-06-28 05:21:33.923517

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: agm004597015).

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 agm004597015
data_agm004597015
_cell_length_a     4.12432
_cell_length_b     9.10054
_cell_length_c     9.98206
_cell_angle_alpha  111.06307
_cell_angle_beta   101.92239
_cell_angle_gamma  90.00000
_cell_volume       340.95421
_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 0.34468 0.87975 0.68936 1.00000
  Nd2 Nd 0.67840 0.55416 0.35679 1.00000
  Nd3 Nd 0.65532 0.12025 0.31064 1.00000
  Nd4 Nd 0.01368 0.22222 0.02735 1.00000
  Nd5 Nd 0.98632 0.77778 0.97265 1.00000
  Nd6 Nd 0.32160 0.44584 0.64321 1.00000
  Ni1 Ni 0.83102 0.66001 0.66203 1.00000
  Ni2 Ni 0.16898 0.33999 0.33797 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83276 0.16819 0.66553 1.00000
  Br3 Br 0.16724 0.83181 0.33447 1.00000
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