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ScPRu

Alexandria ALEX

Alex-ID: agm017644596 · Space group: P2_1/m (#11)

Basic Information

Formula
ScPRu
Alex-ID
agm017644596
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
274.84
ų
Cell a
3.8124
Å
Cell b
6.4605
Å
Cell c
11.1606
Å
α angle
89.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPRu
Sc
6.00 · 33.3%
P
6.00 · 33.3%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-1.0990
eV/atom
Corrected total energy
-145.8861
eV
Raw total energy
-145.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.4719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

ScPRu

Computed at

2024-08-04 17:59:29.815569

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: agm017644596).

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 agm017644596
data_agm017644596
_cell_length_a     3.81236
_cell_length_b     6.46052
_cell_length_c     11.16056
_cell_angle_alpha  89.03743
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.84393
_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
  Sc1 Sc 0.25000 0.47435 0.62211 1.00000
  Sc2 Sc 0.75000 0.01362 0.29218 1.00000
  Sc3 Sc 0.25000 0.98638 0.70782 1.00000
  Sc4 Sc 0.25000 0.34396 0.91849 1.00000
  Sc5 Sc 0.75000 0.52565 0.37789 1.00000
  Sc6 Sc 0.75000 0.65604 0.08151 1.00000
  P1 P 0.75000 0.22768 0.09053 1.00000
  P2 P 0.25000 0.72484 0.25270 1.00000
  P3 P 0.25000 0.21791 0.41729 1.00000
  P4 P 0.25000 0.77232 0.90947 1.00000
  P5 P 0.75000 0.78209 0.58271 1.00000
  P6 P 0.75000 0.27516 0.74730 1.00000
  Ru1 Ru 0.75000 0.02155 0.91135 1.00000
  Ru2 Ru 0.75000 0.15890 0.53561 1.00000
  Ru3 Ru 0.25000 0.35210 0.20428 1.00000
  Ru4 Ru 0.25000 0.84110 0.46439 1.00000
  Ru5 Ru 0.75000 0.64790 0.79572 1.00000
  Ru6 Ru 0.25000 0.97845 0.08865 1.00000
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