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Nd2In5Br12

Alexandria ALEX

Alex-ID: agm005653469 · Space group: C2/m (#12)

Basic Information

Formula
Nd2In5Br12
Alex-ID
agm005653469
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
651.21
ų
Cell a
7.6391
Å
Cell b
10.0197
Å
Cell c
10.0197
Å
α angle
63.05
°
β angle
74.96
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2In5Br12
Nd
2.00 · 10.5%
In
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-1.1423
eV/atom
Corrected total energy
-65.1718
eV
Raw total energy
-65.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1251
eV
DOS at Fermi level
5.8290
Total magnetisation
0.5054
μB

Additional Information

Prototype ID

A2B5C12_150_spg12

Decomposition

InBr2 NdIn2Br5

Computed at

2023-06-23 03:57:07.733107

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: agm005653469).

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 agm005653469
data_agm005653469
_cell_length_a     7.63912
_cell_length_b     10.01973
_cell_length_c     10.01973
_cell_angle_alpha  63.05171
_cell_angle_beta   74.96146
_cell_angle_gamma  74.96146
_cell_volume       651.21126
_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 0.74930 0.25070 1.00000
  Nd2 Nd 1.00000 0.25070 0.74930 1.00000
  In1 In 0.00468 0.25094 0.25094 1.00000
  In2 In 0.51702 0.34804 0.34804 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.48298 0.65196 0.65196 1.00000
  In5 In 0.99532 0.74906 0.74906 1.00000
  Br1 Br 0.20491 0.91703 0.91703 1.00000
  Br2 Br 0.22940 0.13931 0.52043 1.00000
  Br3 Br 0.22940 0.52043 0.13931 1.00000
  Br4 Br 0.74364 0.09153 0.71050 1.00000
  Br5 Br 0.74364 0.71050 0.09153 1.00000
  Br6 Br 0.79102 0.47912 0.47912 1.00000
  Br7 Br 0.20898 0.52088 0.52088 1.00000
  Br8 Br 0.25636 0.90847 0.28950 1.00000
  Br9 Br 0.25636 0.28950 0.90847 1.00000
  Br10 Br 0.77060 0.86069 0.47957 1.00000
  Br11 Br 0.77060 0.47957 0.86069 1.00000
  Br12 Br 0.79509 0.08297 0.08297 1.00000
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