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Nd5(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm003360232 · Space group: Immm (#71)

Basic Information

Formula
Nd5(Ho2Sc)2
Alex-ID
agm003360232
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
366.45
ų
Cell a
3.4792
Å
Cell b
9.1761
Å
Cell c
12.4829
Å
α angle
111.56
°
β angle
98.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Ho2Sc)2
Nd
5.00 · 45.5%
Ho
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2332
eV/atom
Formation energy
0.2312
eV/atom
Corrected total energy
-52.2956
eV
Raw total energy
-52.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6836
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Nd NdHo2 Sc

Computed at

2022-02-05 14:19:13.687142

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: agm003360232).

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 agm003360232
data_agm003360232
_cell_length_a     3.47924
_cell_length_b     9.17608
_cell_length_c     12.48292
_cell_angle_alpha  111.56432
_cell_angle_beta   98.01082
_cell_angle_gamma  90.00000
_cell_volume       366.44814
_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 0.84768 0.05259 0.69536 1.00000
  Nd2 Nd 0.84768 0.64276 0.69536 1.00000
  Nd3 Nd 0.15232 0.35724 0.30464 1.00000
  Nd4 Nd 0.15232 0.94741 0.30464 1.00000
  Nd5 Nd 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.31223 0.00000 1.00000
  Ho2 Ho 0.59891 0.59891 0.19782 1.00000
  Ho3 Ho 1.00000 0.68777 1.00000 1.00000
  Ho4 Ho 0.40109 0.40109 0.80218 1.00000
  Sc1 Sc 0.27008 0.27008 0.54017 1.00000
  Sc2 Sc 0.72992 0.72992 0.45983 1.00000
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