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Ba2Si2Ru2C

Alexandria ALEX

Alex-ID: agm004544667 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Si2Ru2C
Alex-ID
agm004544667
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.27
ų
Cell a
4.2164
Å
Cell b
6.2125
Å
Cell c
6.9332
Å
α angle
73.29
°
β angle
72.30
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Si2Ru2C
Ba
2.00 · 28.6%
Si
2.00 · 28.6%
Ru
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-45.2713
eV
Raw total energy
-45.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
2.8243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

BaSiRu Ba(SiRu)2 BaC6

Computed at

2022-06-22 01:16:44.862434

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: agm004544667).

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 agm004544667
data_agm004544667
_cell_length_a     4.21642
_cell_length_b     6.21246
_cell_length_c     6.93317
_cell_angle_alpha  73.29267
_cell_angle_beta   72.29742
_cell_angle_gamma  70.16260
_cell_volume       159.26509
_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
  Ba1 Ba 0.56091 0.19797 0.68021 1.00000
  Ba2 Ba 0.43909 0.80203 0.31979 1.00000
  Si1 Si 0.20743 0.36967 0.21546 1.00000
  Si2 Si 0.79257 0.63033 0.78454 1.00000
  Ru1 Ru 0.18298 0.70193 0.93211 1.00000
  Ru2 Ru 0.81702 0.29807 0.06789 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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