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NdSm5Ru3

Alexandria ALEX

Alex-ID: agm003563191 · Space group: C2/m (#12)

Basic Information

Formula
NdSm5Ru3
Alex-ID
agm003563191
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.40
ų
Cell a
7.7920
Å
Cell b
7.7920
Å
Cell c
10.1863
Å
α angle
71.70
°
β angle
71.70
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm5Ru3
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.1520
eV/atom
Corrected total energy
-115.1718
eV
Raw total energy
-115.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

Nd7Ru3 SmRu2 Sm7Ru3

Computed at

2022-03-25 05:05:44.653916

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: agm003563191).

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 agm003563191
data_agm003563191
_cell_length_a     7.79196
_cell_length_b     7.79196
_cell_length_c     10.18627
_cell_angle_alpha  71.70148
_cell_angle_beta   71.70148
_cell_angle_gamma  72.54458
_cell_volume       543.40001
_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 0.10259 0.10259 0.69974 1.00000
  Nd2 Nd 0.89741 0.89741 0.30026 1.00000
  Sm1 Sm 0.96639 0.36444 0.33177 1.00000
  Sm2 Sm 0.30190 0.69810 0.00000 1.00000
  Sm3 Sm 0.76712 0.76712 0.03359 1.00000
  Sm4 Sm 0.43194 0.43194 0.36833 1.00000
  Sm5 Sm 0.56806 0.56806 0.63167 1.00000
  Sm6 Sm 0.23288 0.23288 0.96641 1.00000
  Sm7 Sm 0.36444 0.96639 0.33177 1.00000
  Sm8 Sm 0.69810 0.30190 0.00000 1.00000
  Sm9 Sm 0.03361 0.63556 0.66823 1.00000
  Sm10 Sm 0.63556 0.03361 0.66823 1.00000
  Ru1 Ru 0.66729 0.66729 0.83314 1.00000
  Ru2 Ru 0.66401 0.66401 0.33198 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
  Ru5 Ru 0.33271 0.33271 0.16686 1.00000
  Ru6 Ru 0.33599 0.33599 0.66802 1.00000
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