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Nd2Sm2Dy5

Alexandria ALEX

Alex-ID: agm009854110 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Sm2Dy5
Alex-ID
agm009854110
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.62
ų
Cell a
6.2304
Å
Cell b
6.2088
Å
Cell c
8.0237
Å
α angle
82.67
°
β angle
75.13
°
γ angle
80.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Dy5
Nd
2.00 · 22.2%
Sm
2.00 · 22.2%
Dy
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-41.8221
eV
Raw total energy
-41.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

SmDy5 Nd3Dy5 NdSm3Dy4

Computed at

2024-05-04 13:26:39.630477

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: agm009854110).

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 agm009854110
data_agm009854110
_cell_length_a     6.23044
_cell_length_b     6.20876
_cell_length_c     8.02372
_cell_angle_alpha  82.67306
_cell_angle_beta   75.13447
_cell_angle_gamma  80.40096
_cell_volume       294.62348
_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 0.22173 0.44474 0.11206 1.00000
  Nd2 Nd 0.77827 0.55526 0.88794 1.00000
  Sm1 Sm 0.66569 0.33238 0.33487 1.00000
  Sm2 Sm 0.33431 0.66762 0.66513 1.00000
  Dy1 Dy 0.10971 0.22060 0.55607 1.00000
  Dy2 Dy 0.89029 0.77940 0.44393 1.00000
  Dy3 Dy 0.55481 0.10961 0.77717 1.00000
  Dy4 Dy 0.44519 0.89039 0.22283 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
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