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Nd4Ho3In2

Alexandria ALEX

Alex-ID: agm003333249 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Ho3In2
Alex-ID
agm003333249
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.11
ų
Cell a
5.4048
Å
Cell b
6.7926
Å
Cell c
9.6637
Å
α angle
60.26
°
β angle
73.80
°
γ angle
66.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho3In2
Nd
4.00 · 44.4%
Ho
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-39.9179
eV
Raw total energy
-39.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

Nd2Ho7 Ho2In Nd5HoIn2

Computed at

2022-01-29 15:38:22.194204

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: agm003333249).

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 agm003333249
data_agm003333249
_cell_length_a     5.40482
_cell_length_b     6.79257
_cell_length_c     9.66366
_cell_angle_alpha  60.25996
_cell_angle_beta   73.80023
_cell_angle_gamma  66.54289
_cell_volume       281.10687
_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 0.33118 0.37285 0.96473 1.00000
  Nd2 Nd 0.88452 0.57378 0.65697 1.00000
  Nd3 Nd 0.11548 0.42622 0.34303 1.00000
  Nd4 Nd 0.66882 0.62715 0.03527 1.00000
  Ho1 Ho 0.58129 0.19294 0.64509 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.41871 0.80706 0.35491 1.00000
  In1 In 0.79368 0.09476 0.31703 1.00000
  In2 In 0.20632 0.90524 0.68297 1.00000
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