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Nd2Sm3Dy2

Alexandria ALEX

Alex-ID: agm009111186 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3Dy2
Alex-ID
agm009111186
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.31
ų
Cell a
6.2377
Å
Cell b
6.2377
Å
Cell c
10.8953
Å
α angle
84.45
°
β angle
95.55
°
γ angle
146.25
°

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
0.0248
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-32.7695
eV
Raw total energy
-32.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Nd3Sm5 NdSm3Dy4 Nd

Computed at

2025-04-18 16:00:16

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: agm009111186).

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 agm009111186
data_agm009111186
_cell_length_a     6.23769
_cell_length_b     6.23769
_cell_length_c     10.89530
_cell_angle_alpha  84.44749
_cell_angle_beta   95.55251
_cell_angle_gamma  146.25073
_cell_volume       234.30721
_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 0.42798 0.57202 0.71627 1.00000
  Nd2 Nd 0.57202 0.42798 0.28373 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.14279 0.85721 0.57301 1.00000
  Sm3 Sm 0.85721 0.14279 0.42699 1.00000
  Dy1 Dy 0.71403 0.28597 0.85929 1.00000
  Dy2 Dy 0.28597 0.71403 0.14071 1.00000
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