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Ca5Ru4

Alexandria ALEX

Alex-ID: agm005503983 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca5Ru4
Alex-ID
agm005503983
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.41
ų
Cell a
6.9024
Å
Cell b
6.9024
Å
Cell c
6.9024
Å
α angle
96.98
°
β angle
96.98
°
γ angle
139.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ru4
Ca
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4821
eV/atom
Formation energy
0.4821
eV/atom
Corrected total energy
-42.7745
eV
Raw total energy
-42.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.5749
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Ru Ca

Computed at

2023-03-19 12:11:03.337474

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: agm005503983).

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 agm005503983
data_agm005503983
_cell_length_a     6.90244
_cell_length_b     6.90244
_cell_length_c     6.90244
_cell_angle_alpha  96.97906
_cell_angle_beta   96.97906
_cell_angle_gamma  139.19927
_cell_volume       201.40782
_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 0.00000 1.00000
  Ca2 Ca 0.68120 0.31880 0.00000 1.00000
  Ca3 Ca 0.31880 0.68120 0.00000 1.00000
  Ca4 Ca 0.31880 0.31880 0.63761 1.00000
  Ca5 Ca 0.68120 0.68120 0.36239 1.00000
  Ru1 Ru 0.63197 0.00000 0.63197 1.00000
  Ru2 Ru 0.36803 0.00000 0.36803 1.00000
  Ru3 Ru 0.00000 0.36803 0.36803 1.00000
  Ru4 Ru 0.00000 0.63197 0.63197 1.00000
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