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Nd4Ho5Sc3

Alexandria ALEX

Alex-ID: agm003382913 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Ho5Sc3
Alex-ID
agm003382913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.23
ų
Cell a
5.7756
Å
Cell b
8.4889
Å
Cell c
9.4380
Å
α angle
105.42
°
β angle
72.18
°
γ angle
70.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho5Sc3
Nd
4.00 · 33.3%
Ho
5.00 · 41.7%
Sc
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
0.2116
eV/atom
Corrected total energy
-58.4381
eV
Raw total energy
-58.4381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.3651
Total magnetisation
0.6908
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Nd NdHo2 Sc

Computed at

2022-02-12 07:42:14.732608

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: agm003382913).

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 agm003382913
data_agm003382913
_cell_length_a     5.77565
_cell_length_b     8.48889
_cell_length_c     9.43795
_cell_angle_alpha  105.42044
_cell_angle_beta   72.18286
_cell_angle_gamma  70.11163
_cell_volume       377.22996
_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 0.86256 0.22359 0.05129 1.00000
  Nd2 Nd 0.16457 0.05376 0.61710 1.00000
  Nd3 Nd 0.83543 0.94624 0.38290 1.00000
  Nd4 Nd 0.13744 0.77641 0.94871 1.00000
  Ho1 Ho 0.64295 0.92695 0.78716 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.20338 0.46808 0.12516 1.00000
  Ho4 Ho 0.79662 0.53192 0.87484 1.00000
  Ho5 Ho 0.35705 0.07305 0.21284 1.00000
  Sc1 Sc 0.52183 0.69648 0.25987 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.47817 0.30352 0.74013 1.00000
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