Na4Ca19Ru6

Alexandria ALEX

Alex-ID: agm009077958 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula

Na4Ca19Ru6

Alex-ID

agm009077958

Elements

Sites

Space group

I23 (#197)

Crystal system

cubic

Volume

930.86

Å³

Cell a

10.6537

Cell b

10.6537

Cell c

10.6537

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na4Ca19Ru6

4.00 · 13.8%

19.00 · 65.5%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.2305

eV/atom

Formation energy

0.2305

eV/atom

Corrected total energy

-92.2862

Raw total energy

-92.2862

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0104

DOS at Fermi level

17.0208

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B6C19_8_spg197

Decomposition

Na Ca Ru

Computed at

2024-06-24 11:29:40.910092

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: agm009077958).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009077958
data_agm009077958
_cell_length_a     10.65374
_cell_length_b     10.65374
_cell_length_c     10.65374
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       930.85900
_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
  Na1 Na 0.68362 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.68362 1.00000
  Na3 Na 0.31638 0.31638 0.31638 1.00000
  Na4 Na 0.00000 0.68362 0.00000 1.00000
  Ca1 Ca 0.62660 0.62660 0.00000 1.00000
  Ca2 Ca 0.37340 0.37340 0.00000 1.00000
  Ca3 Ca 0.00000 0.37340 0.37340 1.00000
  Ca4 Ca 0.00000 0.62660 0.62660 1.00000
  Ca5 Ca 0.62660 0.00000 0.62660 1.00000
  Ca6 Ca 0.37340 0.00000 0.37340 1.00000
  Ca7 Ca 0.00000 0.00000 0.00000 1.00000
  Ca8 Ca 0.58137 0.23633 0.22822 1.00000
  Ca9 Ca 0.99189 0.76367 0.34505 1.00000
  Ca10 Ca 0.41863 0.64684 0.65495 1.00000
  Ca11 Ca 0.34505 0.99189 0.76367 1.00000
  Ca12 Ca 0.00811 0.35316 0.77178 1.00000
  Ca13 Ca 0.22822 0.58137 0.23633 1.00000
  Ca14 Ca 0.77178 0.00811 0.35316 1.00000
  Ca15 Ca 0.65495 0.41863 0.64684 1.00000
  Ca16 Ca 0.35316 0.77178 0.00811 1.00000
  Ca17 Ca 0.76367 0.34505 0.99189 1.00000
  Ca18 Ca 0.23633 0.22822 0.58137 1.00000
  Ca19 Ca 0.64684 0.65495 0.41863 1.00000
  Ru1 Ru 0.77993 0.27993 0.50000 1.00000
  Ru2 Ru 0.22007 0.72007 0.50000 1.00000
  Ru3 Ru 0.50000 0.22007 0.72007 1.00000
  Ru4 Ru 0.50000 0.77993 0.27993 1.00000
  Ru5 Ru 0.27993 0.50000 0.77993 1.00000
  Ru6 Ru 0.72007 0.50000 0.22007 1.00000

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