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Sm3(PaRu2)2

Alexandria ALEX

Alex-ID: agm005595082 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(PaRu2)2
Alex-ID
agm005595082
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.77
ų
Cell a
4.2714
Å
Cell b
5.9700
Å
Cell c
9.0104
Å
α angle
100.07
°
β angle
90.00
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(PaRu2)2
Sm
3.00 · 33.3%
Pa
2.00 · 22.2%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-74.4630
eV
Raw total energy
-74.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

SmPaRu2 Sm2PaRu2

Computed at

2023-06-28 03:09:01.353500

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: agm005595082).

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 agm005595082
data_agm005595082
_cell_length_a     4.27144
_cell_length_b     5.97002
_cell_length_c     9.01043
_cell_angle_alpha  100.06605
_cell_angle_beta   90.00000
_cell_angle_gamma  110.96149
_cell_volume       210.77332
_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
  Sm1 Sm 0.37721 0.75441 0.61429 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.62279 0.24559 0.38571 1.00000
  Pa1 Pa 0.32294 0.64589 0.21888 1.00000
  Pa2 Pa 0.67706 0.35411 0.78112 1.00000
  Ru1 Ru 0.71725 0.43450 0.09448 1.00000
  Ru2 Ru 0.09066 0.18132 0.63910 1.00000
  Ru3 Ru 0.90934 0.81868 0.36090 1.00000
  Ru4 Ru 0.28275 0.56550 0.90552 1.00000
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