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NdSmDy3Y

Alexandria ALEX

Alex-ID: agm019935995 · Space group: Cmcm (#63)

Basic Information

Formula
NdSmDy3Y
Alex-ID
agm019935995
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.84
ų
Cell a
9.4937
Å
Cell b
9.4937
Å
Cell c
11.6135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmDy3Y
Nd
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-59.5728
eV
Raw total energy
-59.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.8690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Nd3(DyY2)2 Nd3Dy5 NdSm3Dy4 SmDy5

Computed at

2025-02-03 10:16:26

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: agm019935995).

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 agm019935995
data_agm019935995
_cell_length_a     9.49367
_cell_length_b     9.49367
_cell_length_c     11.61353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.13372
_cell_volume       389.84424
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.22221 0.77779 0.25000 1.00000
  Sm2 Sm 0.77779 0.22221 0.75000 1.00000
  Dy1 Dy 0.33288 0.66712 0.00126 1.00000
  Dy2 Dy 0.66712 0.33288 0.99874 1.00000
  Dy3 Dy 0.66712 0.33288 0.50126 1.00000
  Dy4 Dy 0.33288 0.66712 0.49874 1.00000
  Dy5 Dy 0.88815 0.11185 0.25000 1.00000
  Dy6 Dy 0.11185 0.88815 0.75000 1.00000
  Y1 Y 0.55523 0.44477 0.25000 1.00000
  Y2 Y 0.44477 0.55523 0.75000 1.00000
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