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Nd2Ho4Sc3

Alexandria ALEX

Alex-ID: agm005686961 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Ho4Sc3
Alex-ID
agm005686961
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
532.41
ų
Cell a
6.0350
Å
Cell b
9.6518
Å
Cell c
9.6519
Å
α angle
72.07
°
β angle
85.52
°
γ angle
85.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho4Sc3
Nd
4.00 · 22.2%
Ho
8.00 · 44.4%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.1123
eV/atom
Corrected total energy
-91.6861
eV
Raw total energy
-91.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
25.4204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

NdHo2 Sc

Computed at

2023-06-28 05:41:34.000046

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: agm005686961).

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 agm005686961
data_agm005686961
_cell_length_a     6.03503
_cell_length_b     9.65183
_cell_length_c     9.65195
_cell_angle_alpha  72.06796
_cell_angle_beta   85.52091
_cell_angle_gamma  85.52207
_cell_volume       532.40648
_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 0.17712 0.76283 0.47215 1.00000
  Nd2 Nd 0.32288 0.52785 0.23717 1.00000
  Nd3 Nd 0.82288 0.23717 0.52785 1.00000
  Nd4 Nd 0.67712 0.47215 0.76283 1.00000
  Ho1 Ho 0.51003 0.08791 0.81229 1.00000
  Ho2 Ho 0.98997 0.18771 0.91209 1.00000
  Ho3 Ho 0.48997 0.91209 0.18771 1.00000
  Ho4 Ho 0.01003 0.81229 0.08791 1.00000
  Ho5 Ho 0.65592 0.85468 0.57873 1.00000
  Ho6 Ho 0.84408 0.42127 0.14532 1.00000
  Ho7 Ho 0.34408 0.14532 0.42127 1.00000
  Ho8 Ho 0.15592 0.57873 0.85468 1.00000
  Sc1 Sc 0.08780 0.93433 0.73397 1.00000
  Sc2 Sc 0.41220 0.26603 0.06568 1.00000
  Sc3 Sc 0.91220 0.06568 0.26603 1.00000
  Sc4 Sc 0.58780 0.73397 0.93432 1.00000
  Sc5 Sc 0.25000 0.39673 0.60327 1.00000
  Sc6 Sc 0.75000 0.60327 0.39673 1.00000
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