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Nd2Sm2Dy2Y

Alexandria ALEX

Alex-ID: agm017684170 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sm2Dy2Y
Alex-ID
agm017684170
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.62
ų
Cell a
18.0849
Å
Cell b
18.0849
Å
Cell c
18.0849
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Dy2Y
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-34.5112
eV
Raw total energy
-34.5112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

NdSm5 Nd3SmY4 NdSm3Dy4 Nd4SmY

Computed at

2025-05-18 01:16:20

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: agm017684170).

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 agm017684170
data_agm017684170
_cell_length_a     18.08491
_cell_length_b     18.08491
_cell_length_c     18.08491
_cell_angle_alpha  168.53659
_cell_angle_beta   168.53659
_cell_angle_gamma  16.23898
_cell_volume       233.61816
_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 0.85902 0.85902 0.00000 1.00000
  Nd2 Nd 0.14098 0.14098 0.00000 1.00000
  Sm1 Sm 0.71385 0.71385 0.00000 1.00000
  Sm2 Sm 0.28615 0.28615 0.00000 1.00000
  Dy1 Dy 0.56962 0.56962 0.00000 1.00000
  Dy2 Dy 0.43038 0.43038 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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