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Nd2HI5

Alexandria ALEX

Alex-ID: agm005996815 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2HI5
Alex-ID
agm005996815
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
666.78
ų
Cell a
3.9062
Å
Cell b
8.1469
Å
Cell c
21.5819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HI5
Nd
4.00 · 25.0%
H
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3167
eV/atom
Formation energy
-1.0228
eV/atom
Corrected total energy
-57.4347
eV
Raw total energy
-57.4347
eV

Electronic Structure

Indirect band gap
0.7954
eV
Direct band gap
1.2632
eV
DOS at Fermi level
-0.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

NdI3 NdHI2

Computed at

2023-07-10 12:56:59.571994

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: agm005996815).

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 agm005996815
data_agm005996815
_cell_length_a     3.90617
_cell_length_b     8.14693
_cell_length_c     21.58193
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99997
_cell_angle_gamma  103.87078
_cell_volume       666.78048
_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 0.75893 0.51785 0.33800 1.00000
  Nd2 Nd 0.75893 0.51785 0.16200 1.00000
  Nd3 Nd 0.24107 0.48215 0.66200 1.00000
  Nd4 Nd 0.24107 0.48215 0.83800 1.00000
  H1 H 0.77981 0.55963 0.75000 1.00000
  H2 H 0.22019 0.44037 0.25000 1.00000
  I1 I 0.88841 0.77683 0.87216 1.00000
  I2 I 0.88841 0.77683 0.62784 1.00000
  I3 I 0.34901 0.69802 0.43012 1.00000
  I4 I 0.34901 0.69802 0.06988 1.00000
  I5 I 0.39971 0.79941 0.25000 1.00000
  I6 I 0.60029 0.20059 0.75000 1.00000
  I7 I 0.65099 0.30198 0.56988 1.00000
  I8 I 0.65099 0.30199 0.93012 1.00000
  I9 I 0.11159 0.22317 0.12784 1.00000
  I10 I 0.11159 0.22317 0.37216 1.00000
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