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NdBr2

Alexandria ALEX

Alex-ID: agm010212151 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdBr2
Alex-ID
agm010212151
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
216.33
ų
Cell a
4.0205
Å
Cell b
4.0205
Å
Cell c
15.4534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBr2
Nd
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.6992
eV/atom
Corrected total energy
-26.4312
eV
Raw total energy
-26.4312
eV

Electronic Structure

Indirect band gap
0.2163
eV
Direct band gap
0.5619
eV
DOS at Fermi level
0.0923
Total magnetisation
2.0056
μB

Additional Information

Prototype ID

AB2_8291_spg12

Decomposition

NdBr2

Computed at

2024-04-21 09:18:21.264610

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: agm010212151).

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 agm010212151
data_agm010212151
_cell_length_a     4.02048
_cell_length_b     4.02048
_cell_length_c     15.45342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.32674
_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 0.00000 0.00000 0.25000 1.00000
  Nd2 Nd 0.00000 0.00000 0.75000 1.00000
  Br1 Br 0.33333 0.66667 0.37367 1.00000
  Br2 Br 0.66667 0.33333 0.87367 1.00000
  Br3 Br 0.66667 0.33333 0.62633 1.00000
  Br4 Br 0.33333 0.66667 0.12633 1.00000
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