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CaH12Ru5

Alexandria ALEX

Alex-ID: agm006551995 · Space group: P-1 (#2)

Basic Information

Formula
CaH12Ru5
Alex-ID
agm006551995
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.92
ų
Cell a
4.7011
Å
Cell b
5.4842
Å
Cell c
7.2490
Å
α angle
65.73
°
β angle
73.05
°
γ angle
63.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH12Ru5
Ca
1.00 · 5.6%
H
12.00 · 66.7%
Ru
5.00 · 27.8%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
0.0457
eV/atom
Corrected total energy
-86.4362
eV
Raw total energy
-86.4362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.7317
Total magnetisation
0.7095
μB

Additional Information

Prototype ID

AB5C12_26_spg2

Decomposition

H8Ru3 Ca2H6Ru Ru

Computed at

2024-03-03 17:33:21.456898

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: agm006551995).

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 agm006551995
data_agm006551995
_cell_length_a     4.70106
_cell_length_b     5.48419
_cell_length_c     7.24901
_cell_angle_alpha  65.72562
_cell_angle_beta   73.04570
_cell_angle_gamma  63.33256
_cell_volume       150.92285
_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 0.50000 0.50000 1.00000
  H1 H 0.73761 0.80608 0.02749 1.00000
  H2 H 0.26239 0.19392 0.97251 1.00000
  H3 H 0.40538 0.29543 0.23977 1.00000
  H4 H 0.59462 0.70457 0.76023 1.00000
  H5 H 0.89068 0.88837 0.61195 1.00000
  H6 H 0.10932 0.11163 0.38805 1.00000
  H7 H 0.43985 0.45738 0.68280 1.00000
  H8 H 0.56015 0.54262 0.31720 1.00000
  H9 H 0.17702 0.12733 0.74529 1.00000
  H10 H 0.82298 0.87267 0.25471 1.00000
  H11 H 0.81634 0.30014 0.10594 1.00000
  H12 H 0.18366 0.69986 0.89406 1.00000
  Ru1 Ru 0.28115 0.85289 0.63380 1.00000
  Ru2 Ru 0.71885 0.14711 0.36620 1.00000
  Ru3 Ru 0.43632 0.92644 0.21671 1.00000
  Ru4 Ru 0.56368 0.07356 0.78329 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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