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Nd5(Ho2Sc)2

Alexandria ALEX

Alex-ID: agm005643169 · Space group: P2/m (#10)

Basic Information

Formula
Nd5(Ho2Sc)2
Alex-ID
agm005643169
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
352.32
ų
Cell a
3.5221
Å
Cell b
8.8390
Å
Cell c
11.3437
Å
α angle
86.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(Ho2Sc)2
Nd
5.00 · 45.5%
Ho
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0842
eV/atom
Corrected total energy
-53.9132
eV
Raw total energy
-53.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Nd NdHo2 Sc

Computed at

2023-06-22 12:14:42.650306

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: agm005643169).

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 agm005643169
data_agm005643169
_cell_length_a     3.52206
_cell_length_b     8.83896
_cell_length_c     11.34367
_cell_angle_alpha  86.09238
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.32262
_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 0.43298 0.30792 1.00000
  Nd2 Nd 0.00000 0.81772 0.15975 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.18228 0.84025 1.00000
  Nd5 Nd 0.00000 0.56702 0.69208 1.00000
  Ho1 Ho 0.50000 0.25937 0.55782 1.00000
  Ho2 Ho 0.50000 0.83210 0.87620 1.00000
  Ho3 Ho 0.50000 0.74063 0.44218 1.00000
  Ho4 Ho 0.50000 0.16790 0.12380 1.00000
  Sc1 Sc 0.00000 0.93919 0.63126 1.00000
  Sc2 Sc 0.00000 0.06081 0.36874 1.00000
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