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Nd2Sm3Dy2

Alexandria ALEX

Alex-ID: agm017258929 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sm3Dy2
Alex-ID
agm017258929
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.85
ų
Cell a
18.0886
Å
Cell b
18.0886
Å
Cell c
18.0886
Å
α angle
168.51
°
β angle
168.51
°
γ angle
16.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3Dy2
Nd
2.00 · 28.6%
Sm
3.00 · 42.9%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-32.7862
eV
Raw total energy
-32.7862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9350
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_445_spg65

Decomposition

Nd3Sm5 NdSm3Dy4 Nd

Computed at

2025-04-18 17:29:50

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: agm017258929).

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 agm017258929
data_agm017258929
_cell_length_a     18.08863
_cell_length_b     18.08863
_cell_length_c     18.08863
_cell_angle_alpha  168.50948
_cell_angle_beta   168.50948
_cell_angle_gamma  16.27752
_cell_volume       234.85456
_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 0.07275 0.07275 0.00000 1.00000
  Nd2 Nd 0.92725 0.92725 0.00000 1.00000
  Sm1 Sm 0.21425 0.21425 0.00000 1.00000
  Sm2 Sm 0.78575 0.78575 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.35604 0.35604 0.00000 1.00000
  Dy2 Dy 0.64396 0.64396 0.00000 1.00000
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