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NdNiBr6

Alexandria ALEX

Alex-ID: agm071114992 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NdNiBr6
Alex-ID
agm071114992
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,447.56
ų
Cell a
11.3122
Å
Cell b
11.3122
Å
Cell c
11.3122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNiBr6
Nd
4.00 · 12.5%
Ni
4.00 · 12.5%
Br
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.9893
eV/atom
Corrected total energy
-114.0305
eV
Raw total energy
-114.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4188
Total magnetisation
4.0014
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

NiBr2 NdBr3 Br

Computed at

2024-08-07 04:10:17.706338

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: agm071114992).

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 agm071114992
data_agm071114992
_cell_length_a     11.31217
_cell_length_b     11.31217
_cell_length_c     11.31217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1447.56420
_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 0.62500 0.62500 0.62500 1.00000
  Nd2 Nd 0.87500 0.37500 0.12500 1.00000
  Nd3 Nd 0.37500 0.12500 0.87500 1.00000
  Nd4 Nd 0.12500 0.87500 0.37500 1.00000
  Ni1 Ni 0.12500 0.12500 0.12500 1.00000
  Ni2 Ni 0.37500 0.87500 0.62500 1.00000
  Ni3 Ni 0.87500 0.62500 0.37500 1.00000
  Ni4 Ni 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.34562 0.12208 0.13053 1.00000
  Br2 Br 0.15438 0.87792 0.63053 1.00000
  Br3 Br 0.65438 0.62208 0.36947 1.00000
  Br4 Br 0.84562 0.37792 0.86947 1.00000
  Br5 Br 0.13053 0.34562 0.12208 1.00000
  Br6 Br 0.63053 0.15438 0.87792 1.00000
  Br7 Br 0.36947 0.65438 0.62208 1.00000
  Br8 Br 0.86947 0.84562 0.37792 1.00000
  Br9 Br 0.12208 0.13053 0.34562 1.00000
  Br10 Br 0.87792 0.63053 0.15438 1.00000
  Br11 Br 0.62208 0.36947 0.65438 1.00000
  Br12 Br 0.37792 0.86947 0.84562 1.00000
  Br13 Br 0.37208 0.09562 0.61947 1.00000
  Br14 Br 0.12792 0.90438 0.11947 1.00000
  Br15 Br 0.87208 0.40438 0.38053 1.00000
  Br16 Br 0.62792 0.59562 0.88053 1.00000
  Br17 Br 0.59562 0.88053 0.62792 1.00000
  Br18 Br 0.40438 0.38053 0.87208 1.00000
  Br19 Br 0.90438 0.11947 0.12792 1.00000
  Br20 Br 0.09562 0.61947 0.37208 1.00000
  Br21 Br 0.38053 0.87208 0.40438 1.00000
  Br22 Br 0.88053 0.62792 0.59562 1.00000
  Br23 Br 0.61947 0.37208 0.09562 1.00000
  Br24 Br 0.11947 0.12792 0.90438 1.00000
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