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Ca4GaRu

Alexandria ALEX

Alex-ID: agm005802363 · Space group: C2/c (#15)

Basic Information

Formula
Ca4GaRu
Alex-ID
agm005802363
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.65
ų
Cell a
5.5349
Å
Cell b
8.3415
Å
Cell c
8.3415
Å
α angle
113.73
°
β angle
100.17
°
γ angle
100.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4GaRu
Ca
8.00 · 66.7%
Ga
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.1324
eV/atom
Corrected total energy
-42.2157
eV
Raw total energy
-42.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ca28Ga11 Ca Ru

Computed at

2023-07-27 08:33:41.467666

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: agm005802363).

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 agm005802363
data_agm005802363
_cell_length_a     5.53492
_cell_length_b     8.34150
_cell_length_c     8.34150
_cell_angle_alpha  113.73111
_cell_angle_beta   100.17202
_cell_angle_gamma  100.17202
_cell_volume       333.65032
_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 0.84838 0.62740 0.77090 1.00000
  Ca2 Ca 0.06459 0.94414 0.29271 1.00000
  Ca3 Ca 0.65162 0.22910 0.37260 1.00000
  Ca4 Ca 0.43541 0.70729 0.05586 1.00000
  Ca5 Ca 0.56459 0.29271 0.94414 1.00000
  Ca6 Ca 0.34838 0.77090 0.62740 1.00000
  Ca7 Ca 0.93541 0.05586 0.70729 1.00000
  Ca8 Ca 0.15162 0.37260 0.22910 1.00000
  Ga1 Ga 0.75000 0.63283 0.36717 1.00000
  Ga2 Ga 0.25000 0.36717 0.63283 1.00000
  Ru1 Ru 0.25000 0.99855 0.00145 1.00000
  Ru2 Ru 0.75000 0.00145 0.99855 1.00000
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