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Ca2H2Ru5

Alexandria ALEX

Alex-ID: agm007174585 · Space group: P-1 (#2)

Basic Information

Formula
Ca2H2Ru5
Alex-ID
agm007174585
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.79
ų
Cell a
4.6216
Å
Cell b
4.6786
Å
Cell c
7.1037
Å
α angle
99.78
°
β angle
99.62
°
γ angle
80.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H2Ru5
Ca
2.00 · 22.2%
H
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3691
eV/atom
Formation energy
0.1351
eV/atom
Corrected total energy
-55.6472
eV
Raw total energy
-55.6472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
8.2482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

Ca2H6Ru Ca Ru

Computed at

2024-06-24 12:12:17.117237

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: agm007174585).

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 agm007174585
data_agm007174585
_cell_length_a     4.62156
_cell_length_b     4.67861
_cell_length_c     7.10373
_cell_angle_alpha  99.78069
_cell_angle_beta   99.61867
_cell_angle_gamma  80.59209
_cell_volume       147.79031
_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 0.73356 0.24319 0.36619 1.00000
  Ca2 Ca 0.26644 0.75681 0.63381 1.00000
  H1 H 0.41657 0.71244 0.31458 1.00000
  H2 H 0.58343 0.28756 0.68542 1.00000
  Ru1 Ru 0.12121 0.54995 0.18135 1.00000
  Ru2 Ru 0.87879 0.45005 0.81865 1.00000
  Ru3 Ru 0.55617 0.75238 0.06625 1.00000
  Ru4 Ru 0.44383 0.24762 0.93375 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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