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NdDy4Ho7

Alexandria ALEX

Alex-ID: agm003669983 · Space group: C2/m (#12)

Basic Information

Formula
NdDy4Ho7
Alex-ID
agm003669983
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.58
ų
Cell a
5.8492
Å
Cell b
11.5003
Å
Cell c
6.6924
Å
α angle
83.13
°
β angle
64.09
°
γ angle
75.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4Ho7
Nd
1.00 · 8.3%
Dy
4.00 · 33.3%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2814
eV/atom
Formation energy
0.2775
eV/atom
Corrected total energy
-51.9064
eV
Raw total energy
-51.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
20.5320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Nd(DyHo3)2 NdDy4Ho Dy2Ho7

Computed at

2022-04-20 12:13:48.609708

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: agm003669983).

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 agm003669983
data_agm003669983
_cell_length_a     5.84916
_cell_length_b     11.50030
_cell_length_c     6.69236
_cell_angle_alpha  83.13072
_cell_angle_beta   64.08721
_cell_angle_gamma  75.26761
_cell_volume       391.58491
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.63325 0.22509 0.50840 1.00000
  Dy2 Dy 0.36675 0.77491 0.49160 1.00000
  Dy3 Dy 0.75277 0.68198 0.81249 1.00000
  Dy4 Dy 0.24723 0.31802 0.18751 1.00000
  Ho1 Ho 0.78910 0.92250 0.49929 1.00000
  Ho2 Ho 0.21090 0.07750 0.50071 1.00000
  Ho3 Ho 0.06018 0.67198 0.20765 1.00000
  Ho4 Ho 0.93982 0.32802 0.79235 1.00000
  Ho5 Ho 0.36612 0.50241 0.76536 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.63388 0.49759 0.23464 1.00000
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