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Nd2Br3

Alexandria ALEX

Alex-ID: agm002201499 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Br3
Alex-ID
agm002201499
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.59
ų
Cell a
4.1342
Å
Cell b
8.7970
Å
Cell c
10.3825
Å
α angle
71.35
°
β angle
78.50
°
γ angle
76.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Br3
Nd
4.00 · 40.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-44.3333
eV
Raw total energy
-44.3333
eV

Electronic Structure

Indirect band gap
0.4933
eV
Direct band gap
0.5421
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_117_spg12

Decomposition

NdBr2 Nd

Computed at

2018-07-09 10:03:19

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: agm002201499).

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 agm002201499
data_agm002201499
_cell_length_a     4.13421
_cell_length_b     8.79704
_cell_length_c     10.38248
_cell_angle_alpha  71.35161
_cell_angle_beta   78.49914
_cell_angle_gamma  76.41732
_cell_volume       344.58673
_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 0.86115 0.98789 0.28948 1.00000
  Nd2 Nd 0.13885 0.01211 0.71052 1.00000
  Nd3 Nd 0.58384 0.78433 0.04788 1.00000
  Nd4 Nd 0.41616 0.21567 0.95212 1.00000
  Br1 Br 0.04226 0.65149 0.26339 1.00000
  Br2 Br 0.95774 0.34851 0.73661 1.00000
  Br3 Br 0.22677 0.66759 0.87914 1.00000
  Br4 Br 0.77323 0.33241 0.12086 1.00000
  Br5 Br 0.65909 0.18816 0.49413 1.00000
  Br6 Br 0.34091 0.81184 0.50587 1.00000
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