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PrSmNb2(Ni8Ru3)2

Alexandria ALEX

Alex-ID: agm010734600 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
PrSmNb2(Ni8Ru3)2
Alex-ID
agm010734600
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
351.71
ų
Cell a
6.5457
Å
Cell b
6.5457
Å
Cell c
12.2069
Å
α angle
90.06
°
β angle
90.06
°
γ angle
42.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmNb2(Ni8Ru3)2
Pr
1.00 · 3.8%
Sm
1.00 · 3.8%
Nb
2.00 · 7.7%
Ni
16.00 · 61.5%
Ru
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-181.1662
eV
Raw total energy
-181.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
38.5320
Total magnetisation
2.9911
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

PrSmNi10 Ru NbNi3

Computed at

2024-05-30 10:52:58.295401

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: agm010734600).

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 agm010734600
data_agm010734600
_cell_length_a     6.54565
_cell_length_b     6.54565
_cell_length_c     12.20690
_cell_angle_alpha  90.05978
_cell_angle_beta   90.05978
_cell_angle_gamma  42.25826
_cell_volume       351.71140
_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
  Pr1 Pr 0.49423 0.49423 0.49415 1.00000
  Sm1 Sm 0.99368 0.99368 0.99373 1.00000
  Nb1 Nb 0.68227 0.68227 0.68286 1.00000
  Nb2 Nb 0.18162 0.18162 0.18115 1.00000
  Ni1 Ni 0.60714 0.60714 0.89456 1.00000
  Ni2 Ni 0.10865 0.10865 0.39218 1.00000
  Ni3 Ni 0.89284 0.89284 0.60913 1.00000
  Ni4 Ni 0.39385 0.39385 0.10662 1.00000
  Ni5 Ni 0.11050 0.11050 0.61095 1.00000
  Ni6 Ni 0.60935 0.60935 0.10883 1.00000
  Ni7 Ni 0.38807 0.38807 0.88868 1.00000
  Ni8 Ni 0.88721 0.88721 0.38680 1.00000
  Ni9 Ni 0.75109 0.25086 0.75024 1.00000
  Ni10 Ni 0.25039 0.75132 0.24776 1.00000
  Ni11 Ni 0.25086 0.75109 0.75024 1.00000
  Ni12 Ni 0.75132 0.25039 0.24776 1.00000
  Ni13 Ni 0.49929 0.99882 0.50105 1.00000
  Ni14 Ni 0.99919 0.49920 0.00096 1.00000
  Ni15 Ni 0.99882 0.49929 0.50105 1.00000
  Ni16 Ni 0.49920 0.99919 0.00096 1.00000
  Ru1 Ru 0.32364 0.32364 0.68205 1.00000
  Ru2 Ru 0.82419 0.82419 0.18034 1.00000
  Ru3 Ru 0.18074 0.18074 0.82467 1.00000
  Ru4 Ru 0.68135 0.68135 0.32305 1.00000
  Ru5 Ru 0.82056 0.82056 0.82098 1.00000
  Ru6 Ru 0.31995 0.31995 0.31927 1.00000
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