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Nd3(SmDy2)2

Alexandria ALEX

Alex-ID: agm003333385 · Space group: C2/c (#15)

Basic Information

Formula
Nd3(SmDy2)2
Alex-ID
agm003333385
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
595.84
ų
Cell a
6.1484
Å
Cell b
11.3669
Å
Cell c
11.3669
Å
α angle
62.06
°
β angle
63.08
°
γ angle
63.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmDy2)2
Nd
6.00 · 33.3%
Sm
4.00 · 22.2%
Dy
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-82.5935
eV
Raw total energy
-82.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2022-01-29 22:58:10.746360

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: agm003333385).

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 agm003333385
data_agm003333385
_cell_length_a     6.14842
_cell_length_b     11.36688
_cell_length_c     11.36688
_cell_angle_alpha  62.05537
_cell_angle_beta   63.08028
_cell_angle_gamma  63.08028
_cell_volume       595.83936
_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 0.75633 0.01593 0.31353 1.00000
  Nd2 Nd 0.74367 0.68647 0.98407 1.00000
  Nd3 Nd 0.24367 0.98407 0.68647 1.00000
  Nd4 Nd 0.25633 0.31353 0.01593 1.00000
  Nd5 Nd 0.25000 0.64567 0.35433 1.00000
  Nd6 Nd 0.75000 0.35433 0.64567 1.00000
  Sm1 Sm 0.42883 0.27648 0.51003 1.00000
  Sm2 Sm 0.07117 0.48997 0.72352 1.00000
  Sm3 Sm 0.57117 0.72352 0.48997 1.00000
  Sm4 Sm 0.92883 0.51003 0.27648 1.00000
  Dy1 Dy 0.42126 0.94891 0.17252 1.00000
  Dy2 Dy 0.07874 0.82748 0.05109 1.00000
  Dy3 Dy 0.57874 0.05109 0.82748 1.00000
  Dy4 Dy 0.92126 0.17252 0.94891 1.00000
  Dy5 Dy 0.08957 0.15669 0.38181 1.00000
  Dy6 Dy 0.41043 0.61819 0.84331 1.00000
  Dy7 Dy 0.91043 0.84331 0.61819 1.00000
  Dy8 Dy 0.58957 0.38181 0.15669 1.00000
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