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Nd5Sm5Dy2

Alexandria ALEX

Alex-ID: agm005663267 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm5Dy2
Alex-ID
agm005663267
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.13
ų
Cell a
5.1391
Å
Cell b
8.1361
Å
Cell c
10.9126
Å
α angle
72.63
°
β angle
76.38
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm5Dy2
Nd
5.00 · 41.7%
Sm
5.00 · 41.7%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-56.4583
eV
Raw total energy
-56.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
17.9463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3Sm5 NdSm3Dy4 Nd

Computed at

2023-06-19 04:01:53.670855

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: agm005663267).

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 agm005663267
data_agm005663267
_cell_length_a     5.13910
_cell_length_b     8.13610
_cell_length_c     10.91262
_cell_angle_alpha  72.63108
_cell_angle_beta   76.38090
_cell_angle_gamma  71.58960
_cell_volume       408.13465
_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 0.83473 0.83110 0.49943 1.00000
  Nd2 Nd 0.25118 0.74781 0.74984 1.00000
  Nd3 Nd 0.74882 0.25219 0.25016 1.00000
  Nd4 Nd 0.16527 0.16890 0.50057 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33290 0.33402 0.00017 1.00000
  Sm3 Sm 0.41794 0.91484 0.24928 1.00000
  Sm4 Sm 0.58206 0.08516 0.75072 1.00000
  Sm5 Sm 0.66710 0.66598 0.99983 1.00000
  Dy1 Dy 0.91651 0.41584 0.75114 1.00000
  Dy2 Dy 0.08349 0.58416 0.24886 1.00000
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