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Sm3PaRu4

Alexandria ALEX

Alex-ID: agm003559072 · Space group: Imm2 (#44)

Basic Information

Formula
Sm3PaRu4
Alex-ID
agm003559072
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
188.65
ų
Cell a
6.4300
Å
Cell b
6.4300
Å
Cell c
6.4300
Å
α angle
98.85
°
β angle
103.61
°
γ angle
127.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PaRu4
Sm
3.00 · 37.5%
Pa
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2844
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-62.0131
eV
Raw total energy
-62.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.6559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_392_spg44

Decomposition

Sm7Ru3 Sm2PaRu3 SmRu2

Computed at

2022-04-05 22:17:38.501158

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: agm003559072).

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 agm003559072
data_agm003559072
_cell_length_a     6.42997
_cell_length_b     6.42997
_cell_length_c     6.42997
_cell_angle_alpha  98.84823
_cell_angle_beta   103.61107
_cell_angle_gamma  127.65116
_cell_volume       188.65499
_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 0.56877 0.26080 0.82956 1.00000
  Sm2 Sm 0.93930 0.00000 0.93930 1.00000
  Sm3 Sm 0.56877 0.73920 0.30797 1.00000
  Pa1 Pa 0.06233 0.50000 0.56233 1.00000
  Ru1 Ru 0.21537 0.74264 0.95801 1.00000
  Ru2 Ru 0.21537 0.25736 0.47272 1.00000
  Ru3 Ru 0.54537 0.25482 0.29055 1.00000
  Ru4 Ru 0.03573 0.74518 0.29055 1.00000
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