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NdHo9Sc2

Alexandria ALEX

Alex-ID: agm005877009 · Space group: P4/mmm (#123)

Basic Information

Formula
NdHo9Sc2
Alex-ID
agm005877009
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
362.64
ų
Cell a
4.9477
Å
Cell b
4.9477
Å
Cell c
14.8138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo9Sc2
Nd
1.00 · 8.3%
Ho
9.00 · 75.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-58.1612
eV
Raw total energy
-58.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Nd2Ho7 Ho Sc

Computed at

2023-07-24 13:46:18.757104

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: agm005877009).

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 agm005877009
data_agm005877009
_cell_length_a     4.94773
_cell_length_b     4.94773
_cell_length_c     14.81384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.64271
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.33755 1.00000
  Ho3 Ho 0.50000 0.50000 0.66245 1.00000
  Ho4 Ho 0.50000 0.00000 0.17305 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.82695 1.00000
  Ho7 Ho 0.00000 0.50000 0.17305 1.00000
  Ho8 Ho 0.00000 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.82695 1.00000
  Sc1 Sc 0.00000 0.00000 0.33613 1.00000
  Sc2 Sc 0.00000 0.00000 0.66387 1.00000
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