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Nd3Ho8Sc3

Alexandria ALEX

Alex-ID: agm005691147 · Space group: Immm (#71)

Basic Information

Formula
Nd3Ho8Sc3
Alex-ID
agm005691147
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
445.51
ų
Cell a
5.4158
Å
Cell b
10.2063
Å
Cell c
10.2063
Å
α angle
55.89
°
β angle
74.61
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho8Sc3
Nd
3.00 · 21.4%
Ho
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3870
eV/atom
Formation energy
0.3840
eV/atom
Corrected total energy
-64.5633
eV
Raw total energy
-64.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
18.3647
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Nd2Ho7 NdHo2 Sc

Computed at

2023-06-29 11:14:25.222952

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: agm005691147).

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 agm005691147
data_agm005691147
_cell_length_a     5.41579
_cell_length_b     10.20631
_cell_length_c     10.20632
_cell_angle_alpha  55.88577
_cell_angle_beta   74.61430
_cell_angle_gamma  74.61429
_cell_volume       445.51482
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.74051 0.25949 1.00000
  Nd3 Nd 0.00000 0.25949 0.74051 1.00000
  Ho1 Ho 0.62513 0.11582 0.63392 1.00000
  Ho2 Ho 0.37487 0.88418 0.36607 1.00000
  Ho3 Ho 0.62513 0.63392 0.11582 1.00000
  Ho4 Ho 0.37487 0.36607 0.88418 1.00000
  Ho5 Ho 0.79930 0.85765 0.54375 1.00000
  Ho6 Ho 0.20070 0.14235 0.45625 1.00000
  Ho7 Ho 0.79930 0.54375 0.85765 1.00000
  Ho8 Ho 0.20070 0.45625 0.14235 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.82780 0.17220 0.17220 1.00000
  Sc3 Sc 0.17220 0.82780 0.82780 1.00000
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