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Nd5Y5Ho2

Alexandria ALEX

Alex-ID: agm003373615 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y5Ho2
Alex-ID
agm003373615
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.79
ų
Cell a
5.1070
Å
Cell b
8.0669
Å
Cell c
11.4129
Å
α angle
115.14
°
β angle
90.00
°
γ angle
108.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y5Ho2
Nd
5.00 · 41.7%
Y
5.00 · 41.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-65.1087
eV
Raw total energy
-65.1087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
17.1907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3(Y2Ho)2 NdY2 Nd

Computed at

2022-02-08 22:14:33.694813

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: agm003373615).

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 agm003373615
data_agm003373615
_cell_length_a     5.10701
_cell_length_b     8.06688
_cell_length_c     11.41294
_cell_angle_alpha  115.13561
_cell_angle_beta   90.00000
_cell_angle_gamma  108.45391
_cell_volume       398.79381
_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 0.50000 1.00000
  Nd2 Nd 0.66652 0.33304 0.99949 1.00000
  Nd3 Nd 0.58280 0.16560 0.24999 1.00000
  Nd4 Nd 0.41720 0.83440 0.75001 1.00000
  Nd5 Nd 0.33348 0.66696 0.00051 1.00000
  Y1 Y 0.16673 0.33346 0.50084 1.00000
  Y2 Y 0.74852 0.49703 0.74816 1.00000
  Y3 Y 0.25148 0.50297 0.25184 1.00000
  Y4 Y 0.83327 0.66654 0.49916 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.08334 0.16669 0.74953 1.00000
  Ho2 Ho 0.91666 0.83331 0.25047 1.00000
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