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Nd7NiBr12

Alexandria ALEX

Alex-ID: agm005774130 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7NiBr12
Alex-ID
agm005774130
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
701.15
ų
Cell a
9.4879
Å
Cell b
9.4879
Å
Cell c
9.4879
Å
α angle
107.51
°
β angle
107.51
°
γ angle
107.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7NiBr12
Nd
7.00 · 35.0%
Ni
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.5816
eV/atom
Corrected total energy
-90.8962
eV
Raw total energy
-90.8962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1462
eV
DOS at Fermi level
5.4385
Total magnetisation
0.6652
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Nd6NiBr10 NdBr2

Computed at

2023-07-16 04:32:34.218872

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: agm005774130).

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 agm005774130
data_agm005774130
_cell_length_a     9.48788
_cell_length_b     9.48788
_cell_length_c     9.48788
_cell_angle_alpha  107.51113
_cell_angle_beta   107.51112
_cell_angle_gamma  107.51113
_cell_volume       701.14682
_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 0.96953 0.68455 0.89006 1.00000
  Nd2 Nd 0.31545 0.10994 0.03047 1.00000
  Nd3 Nd 0.10994 0.03047 0.31545 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.89006 0.96953 0.68455 1.00000
  Nd6 Nd 0.68455 0.89006 0.96953 1.00000
  Nd7 Nd 0.03047 0.31545 0.10994 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92550 0.31519 0.77976 1.00000
  Br2 Br 0.68481 0.22024 0.07450 1.00000
  Br3 Br 0.47266 0.16208 0.38833 1.00000
  Br4 Br 0.83792 0.61167 0.52734 1.00000
  Br5 Br 0.22024 0.07450 0.68481 1.00000
  Br6 Br 0.61167 0.52734 0.83792 1.00000
  Br7 Br 0.38833 0.47266 0.16208 1.00000
  Br8 Br 0.77976 0.92550 0.31519 1.00000
  Br9 Br 0.16208 0.38833 0.47266 1.00000
  Br10 Br 0.52734 0.83792 0.61167 1.00000
  Br11 Br 0.31519 0.77976 0.92550 1.00000
  Br12 Br 0.07450 0.68481 0.22024 1.00000
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