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Nd6Co2IBr3

Alexandria ALEX

Alex-ID: agm004597641 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Co2IBr3
Alex-ID
agm004597641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.48
ų
Cell a
4.0465
Å
Cell b
9.4156
Å
Cell c
9.8022
Å
α angle
103.75
°
β angle
101.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Co2IBr3
Nd
6.00 · 50.0%
Co
2.00 · 16.7%
I
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.7921
eV/atom
Corrected total energy
-58.9555
eV
Raw total energy
-58.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
11.7761
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Nd3CoBr3 Nd2Co2Br Nd12Co2I17 Nd

Computed at

2022-07-24 18:19:13.367054

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: agm004597641).

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 agm004597641
data_agm004597641
_cell_length_a     4.04650
_cell_length_b     9.41563
_cell_length_c     9.80224
_cell_angle_alpha  103.75111
_cell_angle_beta   101.91187
_cell_angle_gamma  90.00000
_cell_volume       354.47939
_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 0.32247 0.84868 0.64495 1.00000
  Nd2 Nd 0.68007 0.54942 0.36015 1.00000
  Nd3 Nd 0.67753 0.15132 0.35505 1.00000
  Nd4 Nd 0.02953 0.28023 0.05906 1.00000
  Nd5 Nd 0.97047 0.71977 0.94094 1.00000
  Nd6 Nd 0.31993 0.45058 0.63985 1.00000
  Co1 Co 0.83008 0.66033 0.66017 1.00000
  Co2 Co 0.16992 0.33967 0.33983 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.84374 0.16090 0.68748 1.00000
  Br3 Br 0.15626 0.83910 0.31252 1.00000
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