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Nd5Y2Ho5

Alexandria ALEX

Alex-ID: agm005647852 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y2Ho5
Alex-ID
agm005647852
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.25
ų
Cell a
5.0804
Å
Cell b
8.0357
Å
Cell c
10.8153
Å
α angle
72.79
°
β angle
76.42
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y2Ho5
Nd
5.00 · 41.7%
Y
2.00 · 16.7%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-59.4301
eV
Raw total energy
-59.4301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
17.8756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3(YHo2)2 Nd NdHo2

Computed at

2023-06-19 13:28:15.605256

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: agm005647852).

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 agm005647852
data_agm005647852
_cell_length_a     5.08036
_cell_length_b     8.03571
_cell_length_c     10.81534
_cell_angle_alpha  72.79483
_cell_angle_beta   76.41613
_cell_angle_gamma  71.57206
_cell_volume       395.24519
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.33427 0.33173 0.99973 1.00000
  Nd3 Nd 0.41509 0.91904 0.25079 1.00000
  Nd4 Nd 0.58491 0.08096 0.74921 1.00000
  Nd5 Nd 0.66573 0.66827 0.00027 1.00000
  Y1 Y 0.91667 0.41831 0.74835 1.00000
  Y2 Y 0.08333 0.58169 0.25165 1.00000
  Ho1 Ho 0.83182 0.83519 0.50116 1.00000
  Ho2 Ho 0.25069 0.75101 0.74761 1.00000
  Ho3 Ho 0.74931 0.24899 0.25239 1.00000
  Ho4 Ho 0.16818 0.16481 0.49884 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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