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Nd2Sm8Dy3

Alexandria ALEX

Alex-ID: agm005608920 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Sm8Dy3
Alex-ID
agm005608920
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.83
ų
Cell a
6.2632
Å
Cell b
8.0803
Å
Cell c
14.0012
Å
α angle
41.40
°
β angle
68.21
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm8Dy3
Nd
2.00 · 15.4%
Sm
8.00 · 61.5%
Dy
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-60.8979
eV
Raw total energy
-60.8979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_229_spg2

Decomposition

Nd3Sm5 NdSm5 NdSm3Dy4

Computed at

2023-06-16 03:42:54.371436

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: agm005608920).

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 agm005608920
data_agm005608920
_cell_length_a     6.26319
_cell_length_b     8.08027
_cell_length_c     14.00119
_cell_angle_alpha  41.39919
_cell_angle_beta   68.20773
_cell_angle_gamma  75.09977
_cell_volume       434.83217
_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 0.76925 0.84360 0.53963 1.00000
  Nd2 Nd 0.23075 0.15640 0.46037 1.00000
  Sm1 Sm 0.07720 0.38889 0.15152 1.00000
  Sm2 Sm 0.92280 0.61111 0.84848 1.00000
  Sm3 Sm 0.15408 0.77288 0.30478 1.00000
  Sm4 Sm 0.84592 0.22712 0.69522 1.00000
  Sm5 Sm 0.38453 0.92045 0.77157 1.00000
  Sm6 Sm 0.30786 0.53483 0.61715 1.00000
  Sm7 Sm 0.69214 0.46517 0.38285 1.00000
  Sm8 Sm 0.61547 0.07955 0.22843 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.46137 0.30392 0.92437 1.00000
  Dy3 Dy 0.53863 0.69608 0.07563 1.00000
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