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Nd3HoIn4

Alexandria ALEX

Alex-ID: agm017647922 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd3HoIn4
Alex-ID
agm017647922
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.80
ų
Cell a
8.6126
Å
Cell b
8.6126
Å
Cell c
8.6126
Å
α angle
143.30
°
β angle
143.30
°
γ angle
52.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3HoIn4
Nd
3.00 · 37.5%
Ho
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.4656
eV/atom
Corrected total energy
-33.6987
eV
Raw total energy
-33.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
3.8130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd3HoIn4

Computed at

2025-02-05 10:46:41

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: agm017647922).

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 agm017647922
data_agm017647922
_cell_length_a     8.61259
_cell_length_b     8.61259
_cell_length_c     8.61259
_cell_angle_alpha  143.29853
_cell_angle_beta   143.29853
_cell_angle_gamma  52.87754
_cell_volume       226.80041
_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
  Nd2 Nd 0.74624 0.74624 0.00000 1.00000
  Nd3 Nd 0.25376 0.25376 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  In1 In 0.87830 0.37830 0.50000 1.00000
  In2 In 0.12170 0.62170 0.50000 1.00000
  In3 In 0.62170 0.12170 0.50000 1.00000
  In4 In 0.37830 0.87830 0.50000 1.00000
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