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Ca2(Ga3Ru2)3

Alexandria ALEX

Alex-ID: agm005654546 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca2(Ga3Ru2)3
Alex-ID
agm005654546
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
317.97
ų
Cell a
5.5629
Å
Cell b
5.5629
Å
Cell c
11.8646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(Ga3Ru2)3
Ca
2.00 · 11.8%
Ga
9.00 · 52.9%
Ru
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.2311
eV/atom
Corrected total energy
-90.8509
eV
Raw total energy
-90.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2707
Total magnetisation
1.5118
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Ca2Ga3Ru Ga2Ru Ru

Computed at

2023-06-18 19:31:27.842171

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: agm005654546).

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 agm005654546
data_agm005654546
_cell_length_a     5.56289
_cell_length_b     5.56289
_cell_length_c     11.86463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.96971
_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 0.00000 0.00000 0.67761 1.00000
  Ca2 Ca 0.00000 0.00000 0.32239 1.00000
  Ga1 Ga 0.50000 0.00000 0.83641 1.00000
  Ga2 Ga 0.00000 0.50000 0.83641 1.00000
  Ga3 Ga 0.50000 0.50000 0.83641 1.00000
  Ga4 Ga 0.50000 0.00000 0.16359 1.00000
  Ga5 Ga 0.00000 0.50000 0.16359 1.00000
  Ga6 Ga 0.50000 0.50000 0.16359 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.00000 0.50000 0.50000 1.00000
  Ga9 Ga 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
  Ru3 Ru 0.33333 0.66667 0.66818 1.00000
  Ru4 Ru 0.66667 0.33333 0.66818 1.00000
  Ru5 Ru 0.66667 0.33333 0.33182 1.00000
  Ru6 Ru 0.33333 0.66667 0.33182 1.00000
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