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Nd6SmY4

Alexandria ALEX

Alex-ID: agm003662837 · Space group: I-42m (#121)

Basic Information

Formula
Nd6SmY4
Alex-ID
agm003662837
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
389.50
ų
Cell a
6.8285
Å
Cell b
6.8285
Å
Cell c
9.6485
Å
α angle
110.72
°
β angle
110.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SmY4
Nd
6.00 · 54.5%
Sm
1.00 · 9.1%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
0.3133
eV/atom
Corrected total energy
-55.7635
eV
Raw total energy
-55.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Nd3SmY4 Nd

Computed at

2022-04-08 13:53:05.770093

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: agm003662837).

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 agm003662837
data_agm003662837
_cell_length_a     6.82848
_cell_length_b     6.82848
_cell_length_c     9.64848
_cell_angle_alpha  110.72379
_cell_angle_beta   110.72379
_cell_angle_gamma  90.00000
_cell_volume       389.50335
_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 0.86665 0.48615 0.35280 1.00000
  Nd2 Nd 0.48615 0.86665 0.35280 1.00000
  Nd3 Nd 0.51385 0.51385 0.64720 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.13335 0.13335 0.64720 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.05751 0.70573 0.76323 1.00000
  Y2 Y 0.94249 0.94249 0.23677 1.00000
  Y3 Y 0.70573 0.05751 0.76323 1.00000
  Y4 Y 0.29427 0.29427 0.23677 1.00000
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