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Nd2Dy4Ho5

Alexandria ALEX

Alex-ID: agm005648567 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy4Ho5
Alex-ID
agm005648567
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.14
ų
Cell a
3.5280
Å
Cell b
8.7763
Å
Cell c
11.6907
Å
α angle
95.07
°
β angle
90.03
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Ho5
Nd
2.00 · 18.2%
Dy
4.00 · 36.4%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-50.2467
eV
Raw total energy
-50.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Nd(DyHo3)2 Nd2DyHo6 NdDy4Ho

Computed at

2023-06-22 06:42:43.027024

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: agm005648567).

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 agm005648567
data_agm005648567
_cell_length_a     3.52804
_cell_length_b     8.77634
_cell_length_c     11.69071
_cell_angle_alpha  95.07022
_cell_angle_beta   90.03019
_cell_angle_gamma  101.59672
_cell_volume       353.14355
_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 0.63551 0.27169 0.81313 1.00000
  Nd2 Nd 0.36449 0.72831 0.18687 1.00000
  Dy1 Dy 0.73192 0.46254 0.35565 1.00000
  Dy2 Dy 0.17864 0.35627 0.07405 1.00000
  Dy3 Dy 0.26808 0.53746 0.64435 1.00000
  Dy4 Dy 0.82136 0.64373 0.92595 1.00000
  Ho1 Ho 0.04066 0.08180 0.28360 1.00000
  Ho2 Ho 0.95934 0.91820 0.71640 1.00000
  Ho3 Ho 0.40890 0.81629 0.45725 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.59110 0.18371 0.54275 1.00000
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