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Sr(Ac2Ru)2

Alexandria ALEX

Alex-ID: agm006069332 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr(Ac2Ru)2
Alex-ID
agm006069332
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
490.39
ų
Cell a
7.4064
Å
Cell b
9.3287
Å
Cell c
7.8567
Å
α angle
115.39
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ac2Ru)2
Sr
2.00 · 14.3%
Ac
8.00 · 57.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-74.1495
eV
Raw total energy
-74.1495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
12.0497
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_2762_spg11

Decomposition

Sr Ac2Ru

Computed at

2023-10-16 06:34:15

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: agm006069332).

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 agm006069332
data_agm006069332
_cell_length_a     7.40639
_cell_length_b     9.32870
_cell_length_c     7.85669
_cell_angle_alpha  115.39271
_cell_angle_beta   90.00518
_cell_angle_gamma  89.99895
_cell_volume       490.39101
_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
  Sr1 Sr 0.24965 0.78398 0.02154 1.00000
  Sr2 Sr 0.75035 0.21602 0.97846 1.00000
  Ac1 Ac 0.49842 0.41518 0.70988 1.00000
  Ac2 Ac 0.25041 0.22705 0.23703 1.00000
  Ac3 Ac 0.74959 0.77295 0.76297 1.00000
  Ac4 Ac 0.00150 0.41524 0.70961 1.00000
  Ac5 Ac 0.75001 0.00477 0.31741 1.00000
  Ac6 Ac 0.99850 0.58476 0.29039 1.00000
  Ac7 Ac 0.50158 0.58482 0.29012 1.00000
  Ac8 Ac 0.24999 0.99523 0.68259 1.00000
  Ru1 Ru 0.24989 0.33792 0.95432 1.00000
  Ru2 Ru 0.75011 0.66208 0.04568 1.00000
  Ru3 Ru 0.74979 0.35559 0.41511 1.00000
  Ru4 Ru 0.25021 0.64441 0.58489 1.00000
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