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Nd(HoI4)2

Alexandria ALEX

Alex-ID: agm003523929 · Space group: C2/m (#12)

Basic Information

Formula
Nd(HoI4)2
Alex-ID
agm003523929
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
614.16
ų
Cell a
7.3791
Å
Cell b
9.6095
Å
Cell c
9.6095
Å
α angle
64.33
°
β angle
89.63
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(HoI4)2
Nd
1.00 · 9.1%
Ho
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-1.2209
eV/atom
Corrected total energy
-39.7603
eV
Raw total energy
-39.7603
eV

Electronic Structure

Indirect band gap
0.4257
eV
Direct band gap
0.6103
eV
DOS at Fermi level
0.3532
Total magnetisation
1.0156
μB

Additional Information

Prototype ID

AB2C8_303_spg12

Decomposition

HoI3 NdI2

Computed at

2022-03-15 10:01:07.602113

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: agm003523929).

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 agm003523929
data_agm003523929
_cell_length_a     7.37914
_cell_length_b     9.60950
_cell_length_c     9.60950
_cell_angle_alpha  64.33363
_cell_angle_beta   89.62660
_cell_angle_gamma  89.62660
_cell_volume       614.15658
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.37104 0.16705 0.16705 1.00000
  Ho2 Ho 0.62896 0.83295 0.83295 1.00000
  I1 I 0.75542 0.15104 0.69885 1.00000
  I2 I 0.24458 0.30115 0.84896 1.00000
  I3 I 0.76980 0.16876 0.16876 1.00000
  I4 I 0.23020 0.83124 0.83124 1.00000
  I5 I 0.75542 0.69885 0.15104 1.00000
  I6 I 0.24458 0.84896 0.30115 1.00000
  I7 I 0.26702 0.33372 0.33372 1.00000
  I8 I 0.73298 0.66628 0.66628 1.00000
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