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CaB5Ru4

Alexandria ALEX

Alex-ID: agm006081925 · Space group: P4/nmm (#129)

Basic Information

Formula
CaB5Ru4
Alex-ID
agm006081925
Elements
3
Sites
20
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
303.71
ų
Cell a
4.8283
Å
Cell b
7.9311
Å
Cell c
7.9310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB5Ru4
Ca
2.00 · 10.0%
B
10.00 · 50.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.6414
eV/atom
Formation energy
0.2439
eV/atom
Corrected total energy
-140.1080
eV
Raw total energy
-140.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
14.1925
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_462_spg129

Decomposition

Ca2B8Ru7 CaB6 B3Ru2

Computed at

2023-10-19 11:58:31

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: agm006081925).

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 agm006081925
data_agm006081925
_cell_length_a     4.82833
_cell_length_b     7.93107
_cell_length_c     7.93103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.70899
_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 0.99998 0.00000 0.00000 1.00000
  Ca2 Ca 0.00002 0.50000 0.50000 1.00000
  B1 B 0.68394 0.25954 0.24045 1.00000
  B2 B 0.68394 0.25954 0.75955 1.00000
  B3 B 0.61032 0.00000 0.50000 1.00000
  B4 B 0.68394 0.74046 0.24045 1.00000
  B5 B 0.68394 0.74046 0.75955 1.00000
  B6 B 0.31606 0.75954 0.25955 1.00000
  B7 B 0.31606 0.75954 0.74045 1.00000
  B8 B 0.38968 0.50000 0.00000 1.00000
  B9 B 0.31606 0.24046 0.74045 1.00000
  B10 B 0.31606 0.24046 0.25955 1.00000
  Ru1 Ru 0.48595 0.25192 0.00000 1.00000
  Ru2 Ru 0.51403 0.00000 0.25192 1.00000
  Ru3 Ru 0.51403 0.00000 0.74808 1.00000
  Ru4 Ru 0.48595 0.74808 0.00000 1.00000
  Ru5 Ru 0.51405 0.75192 0.50000 1.00000
  Ru6 Ru 0.48597 0.50000 0.24808 1.00000
  Ru7 Ru 0.48597 0.50000 0.75192 1.00000
  Ru8 Ru 0.51405 0.24808 0.50000 1.00000
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