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NdSm(Y3Ho)2

Alexandria ALEX

Alex-ID: agm004977971 · Space group: C2/c (#15)

Basic Information

Formula
NdSm(Y3Ho)2
Alex-ID
agm004977971
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
659.54
ų
Cell a
9.6538
Å
Cell b
8.8039
Å
Cell c
8.8039
Å
α angle
117.11
°
β angle
94.18
°
γ angle
94.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(Y3Ho)2
Nd
2.00 · 10.0%
Sm
2.00 · 10.0%
Y
12.00 · 60.0%
Ho
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
0.1211
eV/atom
Corrected total energy
-112.4410
eV
Raw total energy
-112.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
31.5047
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Nd2SmY6 Y5Ho SmHo5 Nd(SmY3)2

Computed at

2022-08-06 00:08:39.996645

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: agm004977971).

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 agm004977971
data_agm004977971
_cell_length_a     9.65382
_cell_length_b     8.80386
_cell_length_c     8.80386
_cell_angle_alpha  117.10648
_cell_angle_beta   94.17765
_cell_angle_gamma  94.17765
_cell_volume       659.53641
_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 0.40776 0.59224 1.00000
  Nd2 Nd 0.75000 0.59224 0.40776 1.00000
  Sm1 Sm 0.25000 0.97383 0.02617 1.00000
  Sm2 Sm 0.75000 0.02617 0.97383 1.00000
  Y1 Y 0.05667 0.11799 0.75241 1.00000
  Y2 Y 0.44333 0.24759 0.88201 1.00000
  Y3 Y 0.94333 0.88201 0.24759 1.00000
  Y4 Y 0.55667 0.75241 0.11799 1.00000
  Y5 Y 0.31854 0.97985 0.43071 1.00000
  Y6 Y 0.18146 0.56929 0.02015 1.00000
  Y7 Y 0.68146 0.02015 0.56929 1.00000
  Y8 Y 0.81854 0.43071 0.97985 1.00000
  Y9 Y 0.11736 0.70536 0.49039 1.00000
  Y10 Y 0.38264 0.50961 0.29464 1.00000
  Y11 Y 0.88264 0.29464 0.50961 1.00000
  Y12 Y 0.61736 0.49039 0.70536 1.00000
  Ho1 Ho 0.45257 0.80585 0.70477 1.00000
  Ho2 Ho 0.04743 0.29523 0.19415 1.00000
  Ho3 Ho 0.54743 0.19415 0.29523 1.00000
  Ho4 Ho 0.95257 0.70477 0.80585 1.00000
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