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Ca3(InRu)4

Alexandria ALEX

Alex-ID: agm012011027 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(InRu)4
Alex-ID
agm012011027
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.54
ų
Cell a
14.9002
Å
Cell b
14.9002
Å
Cell c
4.6081
Å
α angle
84.28
°
β angle
84.28
°
γ angle
14.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(InRu)4
Ca
3.00 · 27.3%
In
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3452
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-53.4559
eV
Raw total energy
-53.4559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
8.9542
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_32_spg44

Decomposition

CaIn2 CaIn Ru

Computed at

2024-06-29 00:19:39.117210

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: agm012011027).

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 agm012011027
data_agm012011027
_cell_length_a     14.90024
_cell_length_b     14.90024
_cell_length_c     4.60807
_cell_angle_alpha  84.27835
_cell_angle_beta   84.27835
_cell_angle_gamma  14.01693
_cell_volume       246.54350
_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
  Ca1 Ca 0.35531 0.35531 0.58285 1.00000
  Ca2 Ca 0.64469 0.64469 0.41715 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  In1 In 0.94667 0.94667 0.53347 1.00000
  In2 In 0.05333 0.05333 0.46653 1.00000
  In3 In 0.18917 0.18917 0.88900 1.00000
  In4 In 0.81083 0.81083 0.11100 1.00000
  Ru1 Ru 0.90230 0.90230 0.06220 1.00000
  Ru2 Ru 0.24481 0.24481 0.33051 1.00000
  Ru3 Ru 0.75519 0.75519 0.66949 1.00000
  Ru4 Ru 0.09770 0.09770 0.93780 1.00000
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