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Nd3SeI7

Alexandria ALEX

Alex-ID: agm005961187 · Space group: P3m1 (#156)

Basic Information

Formula
Nd3SeI7
Alex-ID
agm005961187
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
544.49
ų
Cell a
7.7483
Å
Cell b
9.0079
Å
Cell c
9.0079
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SeI7
Nd
3.00 · 27.3%
Se
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.4677
eV/atom
Corrected total energy
-44.8032
eV
Raw total energy
-44.8031
eV

Electronic Structure

Indirect band gap
2.5525
eV
Direct band gap
2.5726
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

NdSeI NdI3

Computed at

2023-08-13 23:57:14.849582

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: agm005961187).

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 agm005961187
data_agm005961187
_cell_length_a     7.74832
_cell_length_b     9.00791
_cell_length_c     9.00792
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       544.48593
_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 0.77263 0.49205 0.50795 1.00000
  Nd2 Nd 0.77263 0.49205 0.98409 1.00000
  Nd3 Nd 0.77263 0.01591 0.50795 1.00000
  Se1 Se 0.58761 0.33333 0.66667 1.00000
  I1 I 0.01391 0.16831 0.83169 1.00000
  I2 I 0.01391 0.16831 0.33662 1.00000
  I3 I 0.01455 0.66667 0.33333 1.00000
  I4 I 0.55110 0.82964 0.17036 1.00000
  I5 I 0.55110 0.34071 0.17036 1.00000
  I6 I 0.55110 0.82964 0.65929 1.00000
  I7 I 0.01391 0.66338 0.83169 1.00000
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