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Nd8Ho3Sc2

Alexandria ALEX

Alex-ID: agm005606152 · Space group: C2/m (#12)

Basic Information

Formula
Nd8Ho3Sc2
Alex-ID
agm005606152
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.74
ų
Cell a
6.1041
Å
Cell b
8.7448
Å
Cell c
8.7448
Å
α angle
84.22
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ho3Sc2
Nd
8.00 · 61.5%
Ho
3.00 · 23.1%
Sc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
0.1701
eV/atom
Corrected total energy
-62.3668
eV
Raw total energy
-62.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9428
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

Nd NdHo2 Sc

Computed at

2023-06-16 07:47:48.272502

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: agm005606152).

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 agm005606152
data_agm005606152
_cell_length_a     6.10409
_cell_length_b     8.74479
_cell_length_c     8.74479
_cell_angle_alpha  84.21749
_cell_angle_beta   72.98031
_cell_angle_gamma  72.98030
_cell_volume       426.73859
_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 0.21029 0.55575 0.55575 1.00000
  Nd2 Nd 0.78971 0.44425 0.44425 1.00000
  Nd3 Nd 0.93142 0.15071 0.15071 1.00000
  Nd4 Nd 0.06858 0.84929 0.84929 1.00000
  Nd5 Nd 0.65773 0.58139 0.08338 1.00000
  Nd6 Nd 0.65773 0.08338 0.58139 1.00000
  Nd7 Nd 0.34227 0.91662 0.41861 1.00000
  Nd8 Nd 0.34227 0.41861 0.91662 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.25150 0.74850 1.00000
  Ho3 Ho 1.00000 0.74850 0.25150 1.00000
  Sc1 Sc 0.34901 0.29108 0.29108 1.00000
  Sc2 Sc 0.65099 0.70892 0.70892 1.00000
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