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Nd10YHo4

Alexandria ALEX

Alex-ID: agm005997158 · Space group: I4/m (#87)

Basic Information

Formula
Nd10YHo4
Alex-ID
agm005997158
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
548.36
ų
Cell a
10.9043
Å
Cell b
8.9451
Å
Cell c
8.9451
Å
α angle
68.19
°
β angle
52.45
°
γ angle
52.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10YHo4
Nd
10.00 · 66.7%
Y
1.00 · 6.7%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.4347
eV/atom
Formation energy
0.4323
eV/atom
Corrected total energy
-66.0161
eV
Raw total energy
-66.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Nd3(YHo2)2 Nd NdHo2

Computed at

2023-08-08 23:52:06.755254

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: agm005997158).

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 agm005997158
data_agm005997158
_cell_length_a     10.90434
_cell_length_b     8.94507
_cell_length_c     8.94507
_cell_angle_alpha  68.19119
_cell_angle_beta   52.44543
_cell_angle_gamma  52.44543
_cell_volume       548.35886
_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 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.71349 0.34713 0.89271 1.00000
  Nd3 Nd 0.93938 0.10729 0.34713 1.00000
  Nd4 Nd 0.39380 0.89271 0.65287 1.00000
  Nd5 Nd 0.95333 0.65287 0.10729 1.00000
  Nd6 Nd 0.28651 0.65287 0.10729 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.04667 0.34713 0.89271 1.00000
  Nd9 Nd 0.60620 0.10729 0.34713 1.00000
  Nd10 Nd 0.06062 0.89271 0.65287 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.55633 0.66379 0.22355 1.00000
  Ho2 Ho 0.77988 0.77645 0.66379 1.00000
  Ho3 Ho 0.22012 0.22355 0.33621 1.00000
  Ho4 Ho 0.44367 0.33621 0.77645 1.00000
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