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Nd7BiI12

Alexandria ALEX

Alex-ID: agm005808302 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nd7BiI12
Alex-ID
agm005808302
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
829.12
ų
Cell a
10.1107
Å
Cell b
10.1107
Å
Cell c
10.1107
Å
α angle
108.27
°
β angle
108.27
°
γ angle
108.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7BiI12
Nd
7.00 · 35.0%
Bi
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.2527
eV/atom
Corrected total energy
-80.9432
eV
Raw total energy
-80.9432
eV

Electronic Structure

Indirect band gap
0.0176
eV
Direct band gap
0.0765
eV
DOS at Fermi level
7.2308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Nd2BiI2 NdI2

Computed at

2023-07-15 19:32:11.500325

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: agm005808302).

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 agm005808302
data_agm005808302
_cell_length_a     10.11072
_cell_length_b     10.11072
_cell_length_c     10.11072
_cell_angle_alpha  108.27112
_cell_angle_beta   108.27113
_cell_angle_gamma  108.27113
_cell_volume       829.12235
_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 0.95751 0.66629 0.88586 1.00000
  Nd2 Nd 0.33371 0.11414 0.04249 1.00000
  Nd3 Nd 0.11414 0.04249 0.33371 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.88586 0.95751 0.66629 1.00000
  Nd6 Nd 0.66629 0.88586 0.95751 1.00000
  Nd7 Nd 0.04249 0.33371 0.11414 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92164 0.30828 0.76929 1.00000
  I2 I 0.69172 0.23071 0.07836 1.00000
  I3 I 0.47367 0.15653 0.39416 1.00000
  I4 I 0.84347 0.60584 0.52633 1.00000
  I5 I 0.23071 0.07836 0.69172 1.00000
  I6 I 0.60584 0.52633 0.84347 1.00000
  I7 I 0.39416 0.47367 0.15653 1.00000
  I8 I 0.76929 0.92164 0.30828 1.00000
  I9 I 0.15653 0.39416 0.47367 1.00000
  I10 I 0.52633 0.84347 0.60584 1.00000
  I11 I 0.30828 0.76929 0.92164 1.00000
  I12 I 0.07836 0.69172 0.23071 1.00000
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