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Nd4Bi2I3

Alexandria ALEX

Alex-ID: agm005694479 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4Bi2I3
Alex-ID
agm005694479
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
344.67
ų
Cell a
4.5725
Å
Cell b
4.5725
Å
Cell c
19.0350
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Bi2I3
Nd
4.00 · 44.4%
Bi
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-1.0524
eV/atom
Corrected total energy
-40.9738
eV
Raw total energy
-40.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Nd2BiI2 Nd5Bi3 NdI2

Computed at

2023-06-27 04:34:09.339066

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: agm005694479).

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 agm005694479
data_agm005694479
_cell_length_a     4.57249
_cell_length_b     4.57249
_cell_length_c     19.03499
_cell_angle_alpha  90.03675
_cell_angle_beta   89.96326
_cell_angle_gamma  119.99695
_cell_volume       344.66906
_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 0.33350 0.66650 0.89166 1.00000
  Nd2 Nd 0.99955 0.00045 0.29219 1.00000
  Nd3 Nd 0.00045 0.99955 0.70781 1.00000
  Nd4 Nd 0.66650 0.33350 0.10834 1.00000
  Bi1 Bi 0.66697 0.33303 0.80077 1.00000
  Bi2 Bi 0.33303 0.66697 0.19923 1.00000
  I1 I 0.66605 0.33395 0.39476 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33395 0.66605 0.60524 1.00000
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