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Nd4HoIn5

Alexandria ALEX

Alex-ID: agm061920461 · Space group: R-3m (#166)

Basic Information

Formula
Nd4HoIn5
Alex-ID
agm061920461
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.85
ų
Cell a
11.5464
Å
Cell b
11.5464
Å
Cell c
11.5464
Å
α angle
27.31
°
β angle
27.31
°
γ angle
27.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HoIn5
Nd
4.00 · 40.0%
Ho
1.00 · 10.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.4633
eV/atom
Corrected total energy
-42.1491
eV
Raw total energy
-42.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_503_spg12

Decomposition

Nd3HoIn4 NdIn

Computed at

2025-02-07 06:57:07

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: agm061920461).

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 agm061920461
data_agm061920461
_cell_length_a     11.54636
_cell_length_b     11.54636
_cell_length_c     11.54636
_cell_angle_alpha  27.30586
_cell_angle_beta   27.30586
_cell_angle_gamma  27.30586
_cell_volume       285.84778
_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 0.19944 0.19944 0.19944 1.00000
  Nd2 Nd 0.39892 0.39892 0.39892 1.00000
  Nd3 Nd 0.60108 0.60108 0.60108 1.00000
  Nd4 Nd 0.80056 0.80056 0.80056 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 0.90160 0.90160 0.90160 1.00000
  In2 In 0.09840 0.09840 0.09840 1.00000
  In3 In 0.30056 0.30056 0.30056 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  In5 In 0.69944 0.69944 0.69944 1.00000
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