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Nd10SmY4

Alexandria ALEX

Alex-ID: agm005996857 · Space group: I4/m (#87)

Basic Information

Formula
Nd10SmY4
Alex-ID
agm005996857
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
608.56
ų
Cell a
7.8579
Å
Cell b
9.6376
Å
Cell c
9.6376
Å
α angle
80.43
°
β angle
65.94
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd10SmY4
Nd
10.00 · 66.7%
Sm
1.00 · 6.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7224
eV/atom
Formation energy
0.7183
eV/atom
Corrected total energy
-67.5257
eV
Raw total energy
-67.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Nd3SmY4 Nd

Computed at

2023-08-08 18:54:39.958438

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: agm005996857).

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 agm005996857
data_agm005996857
_cell_length_a     7.85793
_cell_length_b     9.63756
_cell_length_c     9.63756
_cell_angle_alpha  80.43323
_cell_angle_beta   65.94130
_cell_angle_gamma  65.94130
_cell_volume       608.56316
_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 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.65041 0.29986 0.89942 1.00000
  Nd3 Nd 0.04973 0.10058 0.29986 1.00000
  Nd4 Nd 0.45017 0.89942 0.70014 1.00000
  Nd5 Nd 0.84969 0.70014 0.10058 1.00000
  Nd6 Nd 0.34959 0.70014 0.10058 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.15031 0.29986 0.89942 1.00000
  Nd9 Nd 0.54983 0.10058 0.29986 1.00000
  Nd10 Nd 0.95027 0.89942 0.70014 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.39959 0.80080 0.40001 1.00000
  Y2 Y 0.79960 0.59999 0.80080 1.00000
  Y3 Y 0.20040 0.40001 0.19920 1.00000
  Y4 Y 0.60041 0.19920 0.59999 1.00000
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