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NdDy3Ho4

Alexandria ALEX

Alex-ID: agm017237337 · Space group: C2/m (#12)

Basic Information

Formula
NdDy3Ho4
Alex-ID
agm017237337
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.05
ų
Cell a
12.0142
Å
Cell b
12.0142
Å
Cell c
6.1575
Å
α angle
75.16
°
β angle
104.84
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Ho4
Nd
1.00 · 12.5%
Dy
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-36.9122
eV
Raw total energy
-36.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.4269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1506_spg10

Decomposition

Nd(DyHo3)2 NdDy4Ho Dy2Ho7

Computed at

2025-01-05 19:11:30

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: agm017237337).

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 agm017237337
data_agm017237337
_cell_length_a     12.01421
_cell_length_b     12.01421
_cell_length_c     6.15746
_cell_angle_alpha  75.16300
_cell_angle_beta   104.83700
_cell_angle_gamma  162.92598
_cell_volume       252.05046
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.24968 0.75032 0.74957 1.00000
  Dy3 Dy 0.75032 0.24968 0.25043 1.00000
  Ho1 Ho 0.62565 0.37435 0.78933 1.00000
  Ho2 Ho 0.37435 0.62565 0.21067 1.00000
  Ho3 Ho 0.87414 0.12586 0.70915 1.00000
  Ho4 Ho 0.12586 0.87414 0.29085 1.00000
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