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Nd5Ho5Sc2

Alexandria ALEX

Alex-ID: agm005663874 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ho5Sc2
Alex-ID
agm005663874
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.31
ų
Cell a
5.0103
Å
Cell b
7.9244
Å
Cell c
10.6539
Å
α angle
72.61
°
β angle
76.40
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ho5Sc2
Nd
5.00 · 41.7%
Ho
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
0.0420
eV/atom
Corrected total energy
-58.9136
eV
Raw total energy
-58.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
17.9081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd NdHo2 Sc

Computed at

2023-06-19 06:29:14.508852

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: agm005663874).

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 agm005663874
data_agm005663874
_cell_length_a     5.01035
_cell_length_b     7.92438
_cell_length_c     10.65385
_cell_angle_alpha  72.60601
_cell_angle_beta   76.39997
_cell_angle_gamma  71.57064
_cell_volume       378.30574
_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 0.83734 0.82668 0.49865 1.00000
  Nd2 Nd 0.25369 0.74265 0.74998 1.00000
  Nd3 Nd 0.74631 0.25735 0.25002 1.00000
  Nd4 Nd 0.16266 0.17332 0.50135 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.33214 0.33553 0.00020 1.00000
  Ho3 Ho 0.42023 0.91035 0.24919 1.00000
  Ho4 Ho 0.57977 0.08965 0.75081 1.00000
  Ho5 Ho 0.66786 0.66447 0.99980 1.00000
  Sc1 Sc 0.91638 0.41295 0.75429 1.00000
  Sc2 Sc 0.08362 0.58705 0.24571 1.00000
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