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Nd6ZnNi2Br3

Alexandria ALEX

Alex-ID: agm004597002 · Space group: C2/m (#12)

Basic Information

Formula
Nd6ZnNi2Br3
Alex-ID
agm004597002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.26
ų
Cell a
7.1465
Å
Cell b
7.1465
Å
Cell c
7.9805
Å
α angle
98.69
°
β angle
98.69
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ZnNi2Br3
Nd
6.00 · 50.0%
Zn
1.00 · 8.3%
Ni
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.7406
eV/atom
Corrected total energy
-55.3858
eV
Raw total energy
-55.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd7ZnNi2 Nd4Zn3 Nd3NiBr3 Nd2Ni2Br

Computed at

2022-06-28 05:37:40.667742

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: agm004597002).

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 agm004597002
data_agm004597002
_cell_length_a     7.14648
_cell_length_b     7.14648
_cell_length_c     7.98047
_cell_angle_alpha  98.69088
_cell_angle_beta   98.69088
_cell_angle_gamma  119.53845
_cell_volume       338.25851
_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 0.92724 0.57261 0.79017 1.00000
  Nd2 Nd 0.71133 0.71133 0.20193 1.00000
  Nd3 Nd 0.07276 0.42739 0.20983 1.00000
  Nd4 Nd 0.57261 0.92724 0.79017 1.00000
  Nd5 Nd 0.28867 0.28867 0.79807 1.00000
  Nd6 Nd 0.42739 0.07276 0.20983 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33022 0.66978 0.00000 1.00000
  Ni2 Ni 0.66978 0.33022 0.00000 1.00000
  Br1 Br 0.16014 0.83986 0.50000 1.00000
  Br2 Br 0.83986 0.16014 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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