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Nd4Ho10Sc

Alexandria ALEX

Alex-ID: agm006000413 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Ho10Sc
Alex-ID
agm006000413
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
494.48
ų
Cell a
7.7405
Å
Cell b
8.8804
Å
Cell c
8.8804
Å
α angle
79.05
°
β angle
64.16
°
γ angle
64.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho10Sc
Nd
4.00 · 26.7%
Ho
10.00 · 66.7%
Sc
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2654
eV/atom
Formation energy
0.2620
eV/atom
Corrected total energy
-67.2767
eV
Raw total energy
-67.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8149
Total magnetisation
0.0073
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Nd2Ho7 NdHo2 Sc

Computed at

2023-08-08 17:31:31.719815

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: agm006000413).

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 agm006000413
data_agm006000413
_cell_length_a     7.74049
_cell_length_b     8.88037
_cell_length_c     8.88038
_cell_angle_alpha  79.05077
_cell_angle_beta   64.16252
_cell_angle_gamma  64.16252
_cell_volume       494.47996
_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 0.22953 0.99948 0.54145 1.00000
  Nd2 Nd 0.77098 0.45855 0.99948 1.00000
  Nd3 Nd 0.22902 0.54145 0.00052 1.00000
  Nd4 Nd 0.77047 0.00052 0.45855 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.71186 0.20731 0.79250 1.00000
  Ho3 Ho 0.08084 0.20750 0.20731 1.00000
  Ho4 Ho 0.49564 0.79250 0.79269 1.00000
  Ho5 Ho 0.71167 0.79269 0.20750 1.00000
  Ho6 Ho 0.28814 0.79269 0.20750 1.00000
  Ho7 Ho 0.75000 0.50000 0.50000 1.00000
  Ho8 Ho 0.28833 0.20731 0.79250 1.00000
  Ho9 Ho 0.50436 0.20750 0.20731 1.00000
  Ho10 Ho 0.91916 0.79250 0.79269 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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