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Nd3Sm2Dy

Alexandria ALEX

Alex-ID: agm005589201 · Space group: Ibam (#72)

Basic Information

Formula
Nd3Sm2Dy
Alex-ID
agm005589201
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
473.60
ų
Cell a
11.3028
Å
Cell b
8.9607
Å
Cell c
8.9607
Å
α angle
45.70
°
β angle
50.90
°
γ angle
50.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2Dy
Nd
6.00 · 50.0%
Sm
4.00 · 33.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.5642
eV/atom
Formation energy
0.5624
eV/atom
Corrected total energy
-49.9868
eV
Raw total energy
-49.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1748
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C3_2257_spg72

Decomposition

Nd3Sm5 NdSm3Dy4 Nd

Computed at

2023-08-23 02:29:07.158626

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: agm005589201).

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 agm005589201
data_agm005589201
_cell_length_a     11.30276
_cell_length_b     8.96067
_cell_length_c     8.96067
_cell_angle_alpha  45.70398
_cell_angle_beta   50.89916
_cell_angle_gamma  50.89910
_cell_volume       473.59761
_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 0.50000 0.25000 0.75000 1.00000
  Nd2 Nd 0.50000 0.75000 0.25000 1.00000
  Nd3 Nd 0.23485 0.01515 0.51515 1.00000
  Nd4 Nd 0.76515 0.48485 0.98485 1.00000
  Nd5 Nd 0.76515 0.98485 0.48485 1.00000
  Nd6 Nd 0.23485 0.51515 0.01515 1.00000
  Sm1 Sm 0.94063 0.30394 0.30394 1.00000
  Sm2 Sm 0.54852 0.19606 0.19606 1.00000
  Sm3 Sm 0.45148 0.80394 0.80394 1.00000
  Sm4 Sm 0.05937 0.69606 0.69606 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
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