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Nd2DyHo6

Alexandria ALEX

Alex-ID: agm033146804 · Space group: C2/m (#12)

Basic Information

Formula
Nd2DyHo6
Alex-ID
agm033146804
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.43
ų
Cell a
9.4945
Å
Cell b
9.4945
Å
Cell c
9.5376
Å
α angle
64.81
°
β angle
115.19
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyHo6
Nd
2.00 · 22.2%
Dy
1.00 · 11.1%
Ho
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0042
eV/atom
Corrected total energy
-41.6572
eV
Raw total energy
-41.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_569_spg12

Decomposition

Nd2DyHo6

Computed at

2025-01-15 03:36:13

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: agm033146804).

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 agm033146804
data_agm033146804
_cell_length_a     9.49449
_cell_length_b     9.49449
_cell_length_c     9.53761
_cell_angle_alpha  64.80509
_cell_angle_beta   115.19491
_cell_angle_gamma  158.22416
_cell_volume       287.42667
_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 0.33437 0.66563 0.00112 1.00000
  Nd2 Nd 0.66563 0.33437 0.99888 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.85277 0.14723 0.33735 1.00000
  Ho2 Ho 0.14723 0.85277 0.66265 1.00000
  Ho3 Ho 0.81451 0.18549 0.66404 1.00000
  Ho4 Ho 0.18549 0.81451 0.33596 1.00000
  Ho5 Ho 0.51913 0.48087 0.33516 1.00000
  Ho6 Ho 0.48087 0.51913 0.66484 1.00000
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