Navigation

HEAS Data Platform · Materials Science Database

SrAcRu

Alexandria ALEX

Alex-ID: agm005685443 · Space group: Cmcm (#63)

Basic Information

Formula
SrAcRu
Alex-ID
agm005685443
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
225.17
ų
Cell a
4.4542
Å
Cell b
4.5270
Å
Cell c
11.3946
Å
α angle
101.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcRu
Sr
2.00 · 33.3%
Ac
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.0260
eV/atom
Corrected total energy
-30.3034
eV
Raw total energy
-30.3034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
5.4955
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Sr Ac2Ru Ru

Computed at

2023-06-19 12:34:44.291787

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: agm005685443).

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 agm005685443
data_agm005685443
_cell_length_a     4.45421
_cell_length_b     4.52698
_cell_length_c     11.39458
_cell_angle_alpha  101.46709
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.17497
_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 0.75000 0.31129 0.62190 1.00000
  Sr2 Sr 0.25000 0.68871 0.37810 1.00000
  Ac1 Ac 0.25000 0.92854 0.85624 1.00000
  Ac2 Ac 0.75000 0.07146 0.14376 1.00000
  Ru1 Ru 0.25000 0.52175 0.04328 1.00000
  Ru2 Ru 0.75000 0.47825 0.95672 1.00000
Get direct link