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Nd4Ni2Br5

Alexandria ALEX

Alex-ID: agm005684440 · Space group: Immm (#71)

Basic Information

Formula
Nd4Ni2Br5
Alex-ID
agm005684440
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.05
ų
Cell a
3.9560
Å
Cell b
8.6055
Å
Cell c
10.4742
Å
α angle
114.25
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ni2Br5
Nd
4.00 · 36.4%
Ni
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-1.1107
eV/atom
Corrected total energy
-51.2397
eV
Raw total energy
-51.2397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.9649
Total magnetisation
0.8482
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

NdNiBr Nd2Ni2Br Nd6NiBr10

Computed at

2023-06-22 07:02:29.684718

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: agm005684440).

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 agm005684440
data_agm005684440
_cell_length_a     3.95598
_cell_length_b     8.60546
_cell_length_c     10.47418
_cell_angle_alpha  114.25459
_cell_angle_beta   100.88629
_cell_angle_gamma  90.00001
_cell_volume       318.04670
_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 0.69269 0.69270 0.38539 1.00000
  Nd2 Nd 0.00000 0.28594 0.00000 1.00000
  Nd3 Nd 0.30731 0.30730 0.61461 1.00000
  Nd4 Nd 1.00000 0.71406 1.00000 1.00000
  Ni1 Ni 0.55882 0.55881 0.11763 1.00000
  Ni2 Ni 0.44118 0.44119 0.88237 1.00000
  Br1 Br 0.16823 0.39282 0.33646 1.00000
  Br2 Br 0.83177 0.60718 0.66354 1.00000
  Br3 Br 0.16823 0.94364 0.33646 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.83177 0.05636 0.66354 1.00000
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