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Nd2Y5Ho12

Alexandria ALEX

Alex-ID: agm005654717 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Y5Ho12
Alex-ID
agm005654717
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
603.15
ų
Cell a
6.1538
Å
Cell b
10.6611
Å
Cell c
12.8057
Å
α angle
133.83
°
β angle
94.66
°
γ angle
84.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5Ho12
Nd
2.00 · 10.5%
Y
5.00 · 26.3%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-96.3600
eV
Raw total energy
-96.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

YHo8 Nd2Ho7 Y5Ho

Computed at

2023-06-26 15:18:07.955177

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: agm005654717).

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 agm005654717
data_agm005654717
_cell_length_a     6.15383
_cell_length_b     10.66106
_cell_length_c     12.80572
_cell_angle_alpha  133.82765
_cell_angle_beta   94.66487
_cell_angle_gamma  84.46698
_cell_volume       603.14857
_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 0.58020 0.84290 0.81576 1.00000
  Nd2 Nd 0.41980 0.15710 0.18424 1.00000
  Y1 Y 0.26253 0.47249 0.55278 1.00000
  Y2 Y 0.15945 0.68363 0.13113 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.84055 0.31637 0.86887 1.00000
  Y5 Y 0.73747 0.52751 0.44722 1.00000
  Ho1 Ho 0.94668 0.10484 0.29012 1.00000
  Ho2 Ho 0.10459 0.78773 0.92035 1.00000
  Ho3 Ho 0.63205 0.73587 0.02609 1.00000
  Ho4 Ho 0.20968 0.57975 0.34136 1.00000
  Ho5 Ho 0.68307 0.63252 0.23680 1.00000
  Ho6 Ho 0.52469 0.94770 0.60435 1.00000
  Ho7 Ho 0.47531 0.05230 0.39565 1.00000
  Ho8 Ho 0.79032 0.42025 0.65864 1.00000
  Ho9 Ho 0.31693 0.36748 0.76320 1.00000
  Ho10 Ho 0.89541 0.21227 0.07965 1.00000
  Ho11 Ho 0.36795 0.26413 0.97391 1.00000
  Ho12 Ho 0.05332 0.89516 0.70988 1.00000
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