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Nd3Br

Alexandria ALEX

Alex-ID: agm005489564 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd3Br
Alex-ID
agm005489564
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
247.08
ų
Cell a
7.0169
Å
Cell b
7.0169
Å
Cell c
5.7945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Br
Nd
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5294
eV/atom
Formation energy
-0.1079
eV/atom
Corrected total energy
-32.8428
eV
Raw total energy
-32.8428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
10.3567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

NdBr2 Nd

Computed at

2023-03-18 09:14:18.470069

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: agm005489564).

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 agm005489564
data_agm005489564
_cell_length_a     7.01691
_cell_length_b     7.01691
_cell_length_c     5.79453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       247.08156
_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 0.16671 0.33342 0.25000 1.00000
  Nd2 Nd 0.66658 0.83329 0.25000 1.00000
  Nd3 Nd 0.16671 0.83329 0.25000 1.00000
  Nd4 Nd 0.83329 0.66658 0.75000 1.00000
  Nd5 Nd 0.33342 0.16671 0.75000 1.00000
  Nd6 Nd 0.83329 0.16671 0.75000 1.00000
  Br1 Br 0.33333 0.66667 0.75000 1.00000
  Br2 Br 0.66667 0.33333 0.25000 1.00000
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