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Nd12Sm5Y2

Alexandria ALEX

Alex-ID: agm005643311 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Sm5Y2
Alex-ID
agm005643311
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
670.14
ų
Cell a
10.3914
Å
Cell b
9.5349
Å
Cell c
8.0699
Å
α angle
88.58
°
β angle
90.00
°
γ angle
123.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Sm5Y2
Nd
12.00 · 63.2%
Sm
5.00 · 26.3%
Y
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
0.1271
eV/atom
Corrected total energy
-91.3971
eV
Raw total energy
-91.3971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Nd3Sm5 Nd4SmY Nd

Computed at

2023-06-26 15:21:21.065952

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: agm005643311).

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 agm005643311
data_agm005643311
_cell_length_a     10.39138
_cell_length_b     9.53491
_cell_length_c     8.06987
_cell_angle_alpha  88.57510
_cell_angle_beta   90.00000
_cell_angle_gamma  123.01867
_cell_volume       670.13904
_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 0.84947 0.69894 0.11784 1.00000
  Nd2 Nd 0.03806 0.61763 0.79468 1.00000
  Nd3 Nd 0.57957 0.61763 0.79468 1.00000
  Nd4 Nd 0.16886 0.78862 0.38870 1.00000
  Nd5 Nd 0.61977 0.78862 0.38870 1.00000
  Nd6 Nd 0.44868 0.89737 0.70876 1.00000
  Nd7 Nd 0.55132 0.10263 0.29124 1.00000
  Nd8 Nd 0.83114 0.21138 0.61130 1.00000
  Nd9 Nd 0.38023 0.21138 0.61130 1.00000
  Nd10 Nd 0.96194 0.38237 0.20532 1.00000
  Nd11 Nd 0.42043 0.38237 0.20532 1.00000
  Nd12 Nd 0.15053 0.30106 0.88216 1.00000
  Sm1 Sm 0.24593 0.49187 0.51431 1.00000
  Sm2 Sm 0.35095 0.70190 0.08207 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.64905 0.29810 0.91793 1.00000
  Sm5 Sm 0.75407 0.50813 0.48569 1.00000
  Y1 Y 0.75890 0.00000 0.00000 1.00000
  Y2 Y 0.24110 0.00000 0.00000 1.00000
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