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Nd2I5F

Alexandria ALEX

Alex-ID: agm005996557 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2I5F
Alex-ID
agm005996557
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
683.46
ų
Cell a
3.8759
Å
Cell b
8.2788
Å
Cell c
21.9083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2I5F
Nd
4.00 · 25.0%
I
10.00 · 62.5%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
-1.6409
eV/atom
Corrected total energy
-63.6863
eV
Raw total energy
-63.6863
eV

Electronic Structure

Indirect band gap
1.0221
eV
Direct band gap
1.0578
eV
DOS at Fermi level
-0.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

NdI2F NdI3

Computed at

2023-08-25 01:26:31

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: agm005996557).

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 agm005996557
data_agm005996557
_cell_length_a     3.87589
_cell_length_b     8.27882
_cell_length_c     21.90826
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00008
_cell_angle_gamma  103.53770
_cell_volume       683.45677
_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 0.75499 0.50999 0.33767 1.00000
  Nd2 Nd 0.75499 0.50999 0.16233 1.00000
  Nd3 Nd 0.24501 0.49001 0.66233 1.00000
  Nd4 Nd 0.24501 0.49001 0.83767 1.00000
  I1 I 0.88857 0.77714 0.87674 1.00000
  I2 I 0.88857 0.77714 0.62326 1.00000
  I3 I 0.34577 0.69154 0.42707 1.00000
  I4 I 0.34577 0.69154 0.07293 1.00000
  I5 I 0.39536 0.79073 0.25000 1.00000
  I6 I 0.60464 0.20927 0.75000 1.00000
  I7 I 0.65423 0.30846 0.57293 1.00000
  I8 I 0.65423 0.30846 0.92707 1.00000
  I9 I 0.11143 0.22286 0.12326 1.00000
  I10 I 0.11143 0.22286 0.37674 1.00000
  F1 F 0.78461 0.56922 0.75000 1.00000
  F2 F 0.21539 0.43078 0.25000 1.00000
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