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Nd4Dy3Ho4

Alexandria ALEX

Alex-ID: agm009359689 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Dy3Ho4
Alex-ID
agm009359689
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.99
ų
Cell a
6.2053
Å
Cell b
6.2053
Å
Cell c
16.8008
Å
α angle
89.92
°
β angle
89.92
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy3Ho4
Nd
4.00 · 36.4%
Dy
3.00 · 27.3%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-51.0034
eV
Raw total energy
-51.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_202_spg2

Decomposition

NdDyHo Nd NdHo2

Computed at

2024-05-10 05:30:12.327967

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: agm009359689).

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 agm009359689
data_agm009359689
_cell_length_a     6.20527
_cell_length_b     6.20527
_cell_length_c     16.80081
_cell_angle_alpha  89.92364
_cell_angle_beta   89.92364
_cell_angle_gamma  33.59918
_cell_volume       357.99274
_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 0.45417 0.45417 0.68028 1.00000
  Nd2 Nd 0.36449 0.36449 0.04627 1.00000
  Nd3 Nd 0.63551 0.63551 0.95373 1.00000
  Nd4 Nd 0.54583 0.54583 0.31972 1.00000
  Dy1 Dy 0.18198 0.18198 0.77062 1.00000
  Dy2 Dy 0.81802 0.81802 0.22938 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.72686 0.72686 0.58997 1.00000
  Ho2 Ho 0.27314 0.27314 0.41003 1.00000
  Ho3 Ho 0.09250 0.09250 0.13811 1.00000
  Ho4 Ho 0.90750 0.90750 0.86189 1.00000
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