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Nd2Ho3In

Alexandria ALEX

Alex-ID: agm017209599 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Ho3In
Alex-ID
agm017209599
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
370.17
ų
Cell a
9.2145
Å
Cell b
9.2145
Å
Cell c
6.2545
Å
α angle
88.87
°
β angle
91.13
°
γ angle
135.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho3In
Nd
4.00 · 33.3%
Ho
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-53.0076
eV
Raw total energy
-53.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
15.7890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

Nd2Ho7 Ho2In Nd5HoIn2

Computed at

2025-04-14 01:57:57

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: agm017209599).

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 agm017209599
data_agm017209599
_cell_length_a     9.21453
_cell_length_b     9.21453
_cell_length_c     6.25455
_cell_angle_alpha  88.87170
_cell_angle_beta   91.12830
_cell_angle_gamma  135.79687
_cell_volume       370.17261
_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 0.20852 0.54518 0.40881 1.00000
  Nd2 Nd 0.45482 0.79148 0.90881 1.00000
  Nd3 Nd 0.54518 0.20852 0.09119 1.00000
  Nd4 Nd 0.79148 0.45482 0.59119 1.00000
  Ho1 Ho 0.36964 0.36964 0.75000 1.00000
  Ho2 Ho 0.63036 0.63036 0.25000 1.00000
  Ho3 Ho 0.96201 0.28188 0.93139 1.00000
  Ho4 Ho 0.28188 0.96201 0.56861 1.00000
  Ho5 Ho 0.71812 0.03799 0.43139 1.00000
  Ho6 Ho 0.03799 0.71812 0.06861 1.00000
  In1 In 0.13196 0.13196 0.25000 1.00000
  In2 In 0.86804 0.86804 0.75000 1.00000
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