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Nd3Dy(Y3Ho)2

Alexandria ALEX

Alex-ID: agm004632550 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy(Y3Ho)2
Alex-ID
agm004632550
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.42
ų
Cell a
6.2206
Å
Cell b
6.2206
Å
Cell c
11.8580
Å
α angle
95.00
°
β angle
95.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy(Y3Ho)2
Nd
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-66.6235
eV
Raw total energy
-66.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.9141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy2Ho7 Dy5Ho NdY2

Computed at

2022-06-30 21:03:34.989839

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: agm004632550).

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 agm004632550
data_agm004632550
_cell_length_a     6.22059
_cell_length_b     6.22059
_cell_length_c     11.85799
_cell_angle_alpha  95.00087
_cell_angle_beta   95.00087
_cell_angle_gamma  119.96974
_cell_volume       391.41777
_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 0.16675 0.83325 0.50000 1.00000
  Nd2 Nd 0.83325 0.16675 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91777 0.58442 0.75368 1.00000
  Y2 Y 0.74885 0.74885 0.24646 1.00000
  Y3 Y 0.08223 0.41558 0.24632 1.00000
  Y4 Y 0.58442 0.91777 0.75368 1.00000
  Y5 Y 0.25115 0.25115 0.75354 1.00000
  Y6 Y 0.41558 0.08223 0.24632 1.00000
  Ho1 Ho 0.33333 0.66667 0.00000 1.00000
  Ho2 Ho 0.66667 0.33333 0.00000 1.00000
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