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Nd(Ho4Sc)2

Alexandria ALEX

Alex-ID: agm005991450 · Space group: Immm (#71)

Basic Information

Formula
Nd(Ho4Sc)2
Alex-ID
agm005991450
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
338.32
ų
Cell a
5.3521
Å
Cell b
8.1170
Å
Cell c
9.1803
Å
α angle
116.24
°
β angle
106.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Ho4Sc)2
Nd
1.00 · 9.1%
Ho
8.00 · 72.7%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-52.6693
eV
Raw total energy
-52.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9037
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Nd2Ho7 Ho Sc

Computed at

2023-09-29 22:24:19

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: agm005991450).

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 agm005991450
data_agm005991450
_cell_length_a     5.35215
_cell_length_b     8.11698
_cell_length_c     9.18031
_cell_angle_alpha  116.23673
_cell_angle_beta   106.94788
_cell_angle_gamma  89.99999
_cell_volume       338.31630
_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
  Ho1 Ho 0.64321 0.84835 0.28642 1.00000
  Ho2 Ho 0.35680 0.56195 0.71360 1.00000
  Ho3 Ho 0.16446 0.16447 0.32892 1.00000
  Ho4 Ho 0.99999 0.29988 0.99999 1.00000
  Ho5 Ho 0.83554 0.83553 0.67108 1.00000
  Ho6 Ho 0.64320 0.43805 0.28640 1.00000
  Ho7 Ho 0.35679 0.15165 0.71358 1.00000
  Ho8 Ho 0.00001 0.70012 0.00002 1.00000
  Sc1 Sc 0.19977 0.69975 0.39955 1.00000
  Sc2 Sc 0.80023 0.30025 0.60045 1.00000
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