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Ac2Sn2Ru

Alexandria ALEX

Alex-ID: agm003390697 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ac2Sn2Ru
Alex-ID
agm003390697
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
300.85
ų
Cell a
4.8935
Å
Cell b
4.8935
Å
Cell c
13.0313
Å
α angle
100.82
°
β angle
100.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sn2Ru
Ac
4.00 · 40.0%
Sn
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-54.5381
eV
Raw total energy
-54.5381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.6872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_108_spg141

Decomposition

AcSn Ru

Computed at

2022-02-11 20:17:37.872250

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: agm003390697).

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 agm003390697
data_agm003390697
_cell_length_a     4.89347
_cell_length_b     4.89347
_cell_length_c     13.03132
_cell_angle_alpha  100.82197
_cell_angle_beta   100.82197
_cell_angle_gamma  90.00000
_cell_volume       300.84680
_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
  Ac1 Ac 0.81590 0.81590 0.63179 1.00000
  Ac2 Ac 0.56590 0.06590 0.13179 1.00000
  Ac3 Ac 0.93410 0.43410 0.86821 1.00000
  Ac4 Ac 0.18410 0.18410 0.36821 1.00000
  Sn1 Sn 0.42896 0.92896 0.85792 1.00000
  Sn2 Sn 0.67896 0.67896 0.35792 1.00000
  Sn3 Sn 0.32104 0.32104 0.64208 1.00000
  Sn4 Sn 0.07104 0.57104 0.14208 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
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