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Nd4Au2I5

Alexandria ALEX

Alex-ID: agm005662853 · Space group: Immm (#71)

Basic Information

Formula
Nd4Au2I5
Alex-ID
agm005662853
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
534.02
ų
Cell a
4.1031
Å
Cell b
8.9152
Å
Cell c
15.4013
Å
α angle
106.82
°
β angle
97.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Au2I5
Nd
4.00 · 36.4%
Au
2.00 · 18.2%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2102
eV/atom
Formation energy
-0.9595
eV/atom
Corrected total energy
-43.9496
eV
Raw total energy
-43.9496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

NdAu NdI3 NdI2

Computed at

2023-06-21 16:04:44.989290

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: agm005662853).

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 agm005662853
data_agm005662853
_cell_length_a     4.10309
_cell_length_b     8.91516
_cell_length_c     15.40131
_cell_angle_alpha  106.82379
_cell_angle_beta   97.65486
_cell_angle_gamma  90.00001
_cell_volume       534.01559
_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 1.00000 0.29913 1.00000 1.00000
  Nd2 Nd 0.64507 0.64507 0.29015 1.00000
  Nd3 Nd 0.00000 0.70087 0.00000 1.00000
  Nd4 Nd 0.35493 0.35493 0.70985 1.00000
  Au1 Au 0.45196 0.45196 0.90392 1.00000
  Au2 Au 0.54804 0.54804 0.09608 1.00000
  I1 I 0.82524 0.08048 0.65048 1.00000
  I2 I 0.82524 0.57000 0.65048 1.00000
  I3 I 0.17476 0.43000 0.34952 1.00000
  I4 I 0.17476 0.91952 0.34952 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
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