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Nd(SmY)2

Alexandria ALEX

Alex-ID: agm012024914 · Space group: R-3m (#166)

Basic Information

Formula
Nd(SmY)2
Alex-ID
agm012024914
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.46
ų
Cell a
14.8669
Å
Cell b
14.8669
Å
Cell c
14.8669
Å
α angle
14.00
°
β angle
14.00
°
γ angle
14.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmY)2
Nd
1.00 · 20.0%
Sm
2.00 · 40.0%
Y
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-27.0701
eV
Raw total energy
-27.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

Nd2SmY6 NdSm5

Computed at

2025-04-15 03:29:23

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: agm012024914).

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 agm012024914
data_agm012024914
_cell_length_a     14.86692
_cell_length_b     14.86692
_cell_length_c     14.86692
_cell_angle_alpha  14.00335
_cell_angle_beta   14.00335
_cell_angle_gamma  14.00335
_cell_volume       167.45718
_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
  Sm1 Sm 0.59902 0.59902 0.59902 1.00000
  Sm2 Sm 0.40098 0.40098 0.40098 1.00000
  Y1 Y 0.19945 0.19945 0.19945 1.00000
  Y2 Y 0.80055 0.80055 0.80055 1.00000
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