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CaV(H3Ru)2

Alexandria ALEX

Alex-ID: agm007684419 · Space group: R-3m (#166)

Basic Information

Formula
CaV(H3Ru)2
Alex-ID
agm007684419
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.16
ų
Cell a
4.4200
Å
Cell b
4.4210
Å
Cell c
5.9552
Å
α angle
68.32
°
β angle
111.70
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV(H3Ru)2
Ca
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-51.9965
eV
Raw total energy
-51.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.8603
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC2D6_2173_spg2

Decomposition

Ca2H6Ru VH2 VH4Ru3

Computed at

2024-02-10 16:04:48

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: agm007684419).

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 agm007684419
data_agm007684419
_cell_length_a     4.42002
_cell_length_b     4.42097
_cell_length_c     5.95524
_cell_angle_alpha  68.32372
_cell_angle_beta   111.70441
_cell_angle_gamma  119.97263
_cell_volume       91.16358
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94162 0.05887 0.28836 1.00000
  H2 H 0.05840 0.40393 0.71204 1.00000
  H3 H 0.59537 0.94131 0.71185 1.00000
  H4 H 0.05838 0.94113 0.71164 1.00000
  H5 H 0.94160 0.59607 0.28796 1.00000
  H6 H 0.40463 0.05869 0.28815 1.00000
  Ru1 Ru 0.70047 0.29959 0.10163 1.00000
  Ru2 Ru 0.29953 0.70041 0.89837 1.00000
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