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Nd2Dy5Ho2

Alexandria ALEX

Alex-ID: agm010053590 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy5Ho2
Alex-ID
agm010053590
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.34
ų
Cell a
7.9744
Å
Cell b
7.9744
Å
Cell c
7.9840
Å
α angle
72.53
°
β angle
72.53
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy5Ho2
Nd
2.00 · 22.2%
Dy
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-41.5207
eV
Raw total energy
-41.5207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_963_spg12

Decomposition

NdDy4Ho NdDyHo

Computed at

2024-05-04 13:20:21.962609

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: agm010053590).

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 agm010053590
data_agm010053590
_cell_length_a     7.97439
_cell_length_b     7.97439
_cell_length_c     7.98405
_cell_angle_alpha  72.53066
_cell_angle_beta   72.53066
_cell_angle_gamma  36.92431
_cell_volume       289.33523
_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 0.44419 0.44419 0.33177 1.00000
  Nd2 Nd 0.55581 0.55581 0.66823 1.00000
  Dy1 Dy 0.11255 0.11255 0.33241 1.00000
  Dy2 Dy 0.88745 0.88745 0.66759 1.00000
  Dy3 Dy 0.33278 0.33278 0.99891 1.00000
  Dy4 Dy 0.66722 0.66722 0.00109 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77709 0.77709 0.33268 1.00000
  Ho2 Ho 0.22291 0.22291 0.66732 1.00000
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