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Ca3In3Ru2

Alexandria ALEX

Alex-ID: agm002141013 · Space group: C2/m (#12)

Basic Information

Formula
Ca3In3Ru2
Alex-ID
agm002141013
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.92
ų
Cell a
4.3561
Å
Cell b
5.3320
Å
Cell c
9.2415
Å
α angle
97.12
°
β angle
103.60
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In3Ru2
Ru
2.00 · 25.0%
Ca
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-34.3805
eV
Raw total energy
-34.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_120_spg12

Decomposition

CaIn Ru

Computed at

2023-03-24 16:41:23.558835

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: agm002141013).

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 agm002141013
data_agm002141013
_cell_length_a     4.35608
_cell_length_b     5.33205
_cell_length_c     9.24145
_cell_angle_alpha  97.12393
_cell_angle_beta   103.60253
_cell_angle_gamma  90.00626
_cell_volume       206.92302
_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
  Ru1 Ru 0.77300 0.94238 0.54608 1.00000
  Ru2 Ru 0.22700 0.05762 0.45392 1.00000
  Ca1 Ca 0.83660 0.44366 0.67270 1.00000
  Ca2 Ca 0.16340 0.55634 0.32730 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37131 0.93967 0.74327 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.62869 0.06033 0.25673 1.00000
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