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Nd4Ho3Sc

Alexandria ALEX

Alex-ID: agm005995582 · Space group: Immm (#71)

Basic Information

Formula
Nd4Ho3Sc
Alex-ID
agm005995582
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.61
ų
Cell a
3.6790
Å
Cell b
5.4516
Å
Cell c
13.5485
Å
α angle
101.61
°
β angle
97.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho3Sc
Sc
1.00 · 12.5%
Nd
4.00 · 50.0%
Ho
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1588
eV/atom
Corrected total energy
-37.8860
eV
Raw total energy
-37.8860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
12.6593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_369_spg71

Decomposition

Nd NdHo2 Sc

Computed at

2023-10-05 08:17:59.986521

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: agm005995582).

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 agm005995582
data_agm005995582
_cell_length_a     3.67901
_cell_length_b     5.45163
_cell_length_c     13.54850
_cell_angle_alpha  101.60651
_cell_angle_beta   97.80067
_cell_angle_gamma  90.00000
_cell_volume       263.61303
_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
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.40441 0.40512 0.81023 1.00000
  Nd2 Nd 0.59559 0.59488 0.18977 1.00000
  Nd3 Nd 0.71711 0.71858 0.43716 1.00000
  Nd4 Nd 0.28289 0.28142 0.56284 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.13939 0.13934 0.27869 1.00000
  Ho3 Ho 0.86061 0.86066 0.72131 1.00000
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