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Nd2I2Br

Alexandria ALEX

Alex-ID: agm003392995 · Space group: C2/m (#12)

Basic Information

Formula
Nd2I2Br
Alex-ID
agm003392995
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.29
ų
Cell a
6.2072
Å
Cell b
7.4200
Å
Cell c
8.8282
Å
α angle
111.37
°
β angle
90.00
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2I2Br
Nd
4.00 · 40.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-1.2261
eV/atom
Corrected total energy
-40.8965
eV
Raw total energy
-40.8965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_44_spg12

Decomposition

NdI2 Nd NdBr2

Computed at

2022-02-09 19:50:24.414253

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: agm003392995).

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 agm003392995
data_agm003392995
_cell_length_a     6.20716
_cell_length_b     7.41996
_cell_length_c     8.82817
_cell_angle_alpha  111.37412
_cell_angle_beta   90.00000
_cell_angle_gamma  114.72572
_cell_volume       338.28815
_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 0.16121 0.32241 0.56908 1.00000
  Nd2 Nd 0.83879 0.67759 0.43092 1.00000
  Nd3 Nd 0.51424 0.02848 0.28956 1.00000
  Nd4 Nd 0.48576 0.97152 0.71044 1.00000
  I1 I 0.70316 0.40633 0.65913 1.00000
  I2 I 0.29684 0.59367 0.34087 1.00000
  I3 I 0.02599 0.05198 0.79956 1.00000
  I4 I 0.97401 0.94802 0.20044 1.00000
  Br1 Br 0.35054 0.70109 0.90712 1.00000
  Br2 Br 0.64946 0.29891 0.09288 1.00000
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