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NdDy2Ho3

Alexandria ALEX

Alex-ID: agm033409393 · Space group: Cmcm (#63)

Basic Information

Formula
NdDy2Ho3
Alex-ID
agm033409393
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
381.22
ų
Cell a
7.9574
Å
Cell b
7.9574
Å
Cell c
10.0575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2Ho3
Nd
2.00 · 16.7%
Dy
4.00 · 33.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-55.1713
eV
Raw total energy
-55.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
16.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1773_spg15

Decomposition

Nd(DyHo3)2 Nd2DyHo6 NdDy4Ho

Computed at

2025-04-14 04:15:44

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: agm033409393).

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 agm033409393
data_agm033409393
_cell_length_a     7.95743
_cell_length_b     7.95743
_cell_length_c     10.05750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22953
_cell_volume       381.22397
_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 0.33307 0.66693 0.75000 1.00000
  Nd2 Nd 0.66693 0.33307 0.25000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00117 0.99883 0.75000 1.00000
  Dy4 Dy 0.99883 0.00117 0.25000 1.00000
  Ho1 Ho 0.83346 0.16654 0.49993 1.00000
  Ho2 Ho 0.33439 0.66561 0.25000 1.00000
  Ho3 Ho 0.83346 0.16654 0.00007 1.00000
  Ho4 Ho 0.66561 0.33439 0.75000 1.00000
  Ho5 Ho 0.16654 0.83346 0.50007 1.00000
  Ho6 Ho 0.16654 0.83346 0.99993 1.00000
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