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CsH7Ru2

Alexandria ALEX

Alex-ID: agm006196115 · Space group: P1 (#1)

Basic Information

Formula
CsH7Ru2
Alex-ID
agm006196115
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.72
ų
Cell a
4.4456
Å
Cell b
3.1291
Å
Cell c
9.9068
Å
α angle
108.51
°
β angle
83.53
°
γ angle
134.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH7Ru2
Cs
1.00 · 10.0%
H
7.00 · 70.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3099
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-40.9715
eV
Raw total energy
-40.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1017
eV
DOS at Fermi level
3.4133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1085_spg47

Decomposition

H8Ru3 Cs2H12Ru Ru

Computed at

2023-12-02 19:02:25

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: agm006196115).

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 agm006196115
data_agm006196115
_cell_length_a     4.44560
_cell_length_b     3.12907
_cell_length_c     9.90678
_cell_angle_alpha  108.51287
_cell_angle_beta   83.52785
_cell_angle_gamma  134.64458
_cell_volume       91.72143
_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
  Cs1 Cs 0.02918 0.41728 0.99636 1.00000
  H1 H 0.67354 0.48374 0.44074 1.00000
  H2 H 0.11890 0.10992 0.58720 1.00000
  H3 H 0.41909 0.57885 0.74773 1.00000
  H4 H 0.15806 0.30075 0.25667 1.00000
  H5 H 0.25618 0.56511 0.45430 1.00000
  H6 H 0.65474 0.26601 0.25146 1.00000
  H7 H 0.88595 0.51213 0.73303 1.00000
  Ru1 Ru 0.33713 0.87610 0.64578 1.00000
  Ru2 Ru 0.69963 0.94749 0.35489 1.00000
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