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Nd3Sm6Dy

Alexandria ALEX

Alex-ID: agm005969744 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm6Dy
Alex-ID
agm005969744
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.03
ų
Cell a
7.0511
Å
Cell b
12.9175
Å
Cell c
10.0877
Å
α angle
148.82
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm6Dy
Nd
3.00 · 30.0%
Sm
6.00 · 60.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2794
eV/atom
Formation energy
0.2780
eV/atom
Corrected total energy
-44.4820
eV
Raw total energy
-44.4820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
16.7293
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_1302_spg12

Decomposition

Nd3Sm5 NdSm5 NdSm3Dy4

Computed at

2023-09-18 14:31:19

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: agm005969744).

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 agm005969744
data_agm005969744
_cell_length_a     7.05115
_cell_length_b     12.91746
_cell_length_c     10.08771
_cell_angle_alpha  148.81627
_cell_angle_beta   110.45625
_cell_angle_gamma  89.99999
_cell_volume       351.02663
_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 0.69544 0.23100 0.39088 1.00000
  Nd2 Nd 0.30456 0.76900 0.60912 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.32854 0.30239 0.11284 1.00000
  Sm2 Sm 0.21571 0.69761 0.88716 1.00000
  Sm3 Sm 0.67146 0.69761 0.88716 1.00000
  Sm4 Sm 0.78429 0.30239 0.11284 1.00000
  Sm5 Sm 0.17012 0.83331 0.34023 1.00000
  Sm6 Sm 0.82988 0.16669 0.65977 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
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