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Nd5Sm2Dy3

Alexandria ALEX

Alex-ID: agm005598521 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd5Sm2Dy3
Alex-ID
agm005598521
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
688.90
ų
Cell a
10.0387
Å
Cell b
10.0624
Å
Cell c
11.3049
Å
α angle
129.04
°
β angle
129.00
°
γ angle
65.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2Dy3
Nd
10.00 · 50.0%
Sm
4.00 · 20.0%
Dy
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-90.5152
eV
Raw total energy
-90.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
36.5080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-06-24 23:39:53.569033

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: agm005598521).

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 agm005598521
data_agm005598521
_cell_length_a     10.03871
_cell_length_b     10.06235
_cell_length_c     11.30491
_cell_angle_alpha  129.04332
_cell_angle_beta   128.99831
_cell_angle_gamma  65.39483
_cell_volume       688.90077
_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 0.27447 0.52447 0.04895 1.00000
  Nd2 Nd 0.72553 0.47553 0.95105 1.00000
  Nd3 Nd 0.02119 0.77119 0.54238 1.00000
  Nd4 Nd 0.51928 0.26928 0.53857 1.00000
  Nd5 Nd 0.97881 0.22881 0.45762 1.00000
  Nd6 Nd 0.48072 0.73072 0.46143 1.00000
  Nd7 Nd 0.87309 0.62023 0.75616 1.00000
  Nd8 Nd 0.12691 0.37977 0.24384 1.00000
  Nd9 Nd 0.38306 0.13592 0.75616 1.00000
  Nd10 Nd 0.61694 0.86408 0.24384 1.00000
  Sm1 Sm 0.78393 0.02754 0.75447 1.00000
  Sm2 Sm 0.21607 0.97246 0.24553 1.00000
  Sm3 Sm 0.47055 0.72693 0.75447 1.00000
  Sm4 Sm 0.52945 0.27307 0.24553 1.00000
  Dy1 Dy 0.22997 0.97997 0.95995 1.00000
  Dy2 Dy 0.77003 0.02003 0.04005 1.00000
  Dy3 Dy 0.72635 0.46686 0.24778 1.00000
  Dy4 Dy 0.27365 0.53314 0.75222 1.00000
  Dy5 Dy 0.02143 0.78092 0.24778 1.00000
  Dy6 Dy 0.97857 0.21908 0.75222 1.00000
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