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Nd3Sm2Dy3

Alexandria ALEX

Alex-ID: agm009804265 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nd3Sm2Dy3
Alex-ID
agm009804265
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
267.19
ų
Cell a
5.1209
Å
Cell b
5.1045
Å
Cell c
10.2216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2Dy3
Nd
3.00 · 37.5%
Sm
2.00 · 25.0%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-37.3937
eV
Raw total energy
-37.3937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
12.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_198_spg47

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2024-05-14 17:37:22.366197

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: agm009804265).

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 agm009804265
data_agm009804265
_cell_length_a     5.12089
_cell_length_b     5.10448
_cell_length_c     10.22156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.18643
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.24807 1.00000
  Sm2 Sm 0.00000 0.00000 0.75193 1.00000
  Dy1 Dy 0.50000 0.50000 0.24794 1.00000
  Dy2 Dy 0.50000 0.50000 0.75206 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
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