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PmSc2Ru9

Alexandria ALEX

Alex-ID: agm005936639 · Space group: R-3m (#166)

Basic Information

Formula
PmSc2Ru9
Alex-ID
agm005936639
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.56
ų
Cell a
5.2325
Å
Cell b
5.2325
Å
Cell c
9.0613
Å
α angle
73.22
°
β angle
73.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSc2Ru9
Pm
1.00 · 8.3%
Sc
2.00 · 16.7%
Ru
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-102.5413
eV
Raw total energy
-102.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8602
Total magnetisation
-0.0049
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ScRu2 Ru PmRu2

Computed at

2023-07-24 13:56:27.019048

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: agm005936639).

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 agm005936639
data_agm005936639
_cell_length_a     5.23253
_cell_length_b     5.23253
_cell_length_c     9.06132
_cell_angle_alpha  73.21812
_cell_angle_beta   73.21812
_cell_angle_gamma  59.99999
_cell_volume       202.56219
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.86001 0.86001 0.41999 1.00000
  Sc2 Sc 0.13999 0.13999 0.58001 1.00000
  Ru1 Ru 0.66101 0.66101 0.01697 1.00000
  Ru2 Ru 0.33899 0.33899 0.98303 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.40778 0.40778 0.25658 1.00000
  Ru5 Ru 0.92785 0.40778 0.25658 1.00000
  Ru6 Ru 0.40778 0.92785 0.25658 1.00000
  Ru7 Ru 0.59222 0.59222 0.74342 1.00000
  Ru8 Ru 0.59222 0.07215 0.74342 1.00000
  Ru9 Ru 0.07215 0.59222 0.74342 1.00000
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