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Nd5DyHo3

Alexandria ALEX

Alex-ID: agm003564944 · Space group: C2/m (#12)

Basic Information

Formula
Nd5DyHo3
Alex-ID
agm003564944
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
683.12
ų
Cell a
9.6310
Å
Cell b
9.6310
Å
Cell c
11.7785
Å
α angle
52.80
°
β angle
52.80
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5DyHo3
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Ho
6.00 · 33.3%

Energy & Stability

Energy above hull
0.4844
eV/atom
Formation energy
0.4816
eV/atom
Corrected total energy
-75.7329
eV
Raw total energy
-75.7329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
27.7704
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_209_spg12

Decomposition

NdDyHo Nd NdHo2

Computed at

2022-03-25 02:55:49.622680

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: agm003564944).

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 agm003564944
data_agm003564944
_cell_length_a     9.63099
_cell_length_b     9.63099
_cell_length_c     11.77845
_cell_angle_alpha  52.79695
_cell_angle_beta   52.79695
_cell_angle_gamma  75.03136
_cell_volume       683.12000
_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 0.84543 0.34042 0.26187 1.00000
  Nd2 Nd 0.25367 0.74633 0.00000 1.00000
  Nd3 Nd 0.82304 0.82304 0.95105 1.00000
  Nd4 Nd 0.49144 0.49144 0.23769 1.00000
  Nd5 Nd 0.50856 0.50856 0.76231 1.00000
  Nd6 Nd 0.17696 0.17696 0.04895 1.00000
  Nd7 Nd 0.34042 0.84543 0.26187 1.00000
  Nd8 Nd 0.74633 0.25367 0.00000 1.00000
  Nd9 Nd 0.15457 0.65958 0.73813 1.00000
  Nd10 Nd 0.65958 0.15457 0.73813 1.00000
  Dy1 Dy 0.15668 0.15668 0.59169 1.00000
  Dy2 Dy 0.84332 0.84332 0.40831 1.00000
  Ho1 Ho 0.68260 0.68260 0.82464 1.00000
  Ho2 Ho 0.66255 0.66255 0.35147 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Ho5 Ho 0.31740 0.31740 0.17536 1.00000
  Ho6 Ho 0.33745 0.33745 0.64853 1.00000
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