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Sr(AcSi)2

Alexandria ALEX

Alex-ID: agm003398640 · Space group: C2/c (#15)

Basic Information

Formula
Sr(AcSi)2
Alex-ID
agm003398640
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.71
ų
Cell a
6.3678
Å
Cell b
6.6940
Å
Cell c
8.7253
Å
α angle
102.12
°
β angle
90.00
°
γ angle
118.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AcSi)2
Sr
2.00 · 20.0%
Ac
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4065
eV/atom
Corrected total energy
-45.5696
eV
Raw total energy
-45.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
9.0342
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2_1439_spg15

Decomposition

Sr(AcSi)2

Computed at

2022-02-11 23:14:12.546236

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: agm003398640).

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 agm003398640
data_agm003398640
_cell_length_a     6.36777
_cell_length_b     6.69402
_cell_length_c     8.72526
_cell_angle_alpha  102.11840
_cell_angle_beta   90.00000
_cell_angle_gamma  118.40047
_cell_volume       317.70630
_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 0.87118 1.00000 0.25000 1.00000
  Sr2 Sr 0.12882 0.00000 0.75000 1.00000
  Ac1 Ac 0.51108 0.30439 0.14810 1.00000
  Ac2 Ac 0.20669 0.69561 0.35190 1.00000
  Ac3 Ac 0.48892 0.69561 0.85190 1.00000
  Ac4 Ac 0.79331 0.30439 0.64810 1.00000
  Si1 Si 0.68435 0.67511 0.49387 1.00000
  Si2 Si 0.00924 0.32489 0.00613 1.00000
  Si3 Si 0.31565 0.32489 0.50613 1.00000
  Si4 Si 0.99076 0.67511 0.99387 1.00000
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