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Ac3RuS2

Alexandria ALEX

Alex-ID: agm005690560 · Space group: C2/c (#15)

Basic Information

Formula
Ac3RuS2
Alex-ID
agm005690560
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
351.65
ų
Cell a
7.4061
Å
Cell b
7.5847
Å
Cell c
7.5847
Å
α angle
118.66
°
β angle
99.97
°
γ angle
99.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3RuS2
Ac
6.00 · 50.0%
Ru
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.5616
eV/atom
Corrected total energy
-78.4514
eV
Raw total energy
-75.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ac2Ru Ru AcS

Computed at

2023-08-25 03:23:41.446612

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: agm005690560).

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 agm005690560
data_agm005690560
_cell_length_a     7.40608
_cell_length_b     7.58472
_cell_length_c     7.58472
_cell_angle_alpha  118.65986
_cell_angle_beta   99.97337
_cell_angle_gamma  99.97337
_cell_volume       351.64846
_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 0.99258 0.19484 0.34929 1.00000
  Ac2 Ac 0.49258 0.34929 0.19484 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00742 0.80516 0.65071 1.00000
  Ac5 Ac 0.50000 0.00000 0.50000 1.00000
  Ac6 Ac 0.50742 0.65071 0.80516 1.00000
  Ru1 Ru 0.25000 0.60176 0.39824 1.00000
  Ru2 Ru 0.75000 0.39824 0.60176 1.00000
  S1 S 0.25000 0.91893 0.08107 1.00000
  S2 S 0.25000 0.24629 0.75371 1.00000
  S3 S 0.75000 0.08107 0.91893 1.00000
  S4 S 0.75000 0.75371 0.24629 1.00000
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