Navigation

HEAS Data Platform · Materials Science Database

BaV(H3Ru)2

Alexandria ALEX

Alex-ID: agm007688305 · Space group: P2/m (#10)

Basic Information

Formula
BaV(H3Ru)2
Alex-ID
agm007688305
Elements
4
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
124.32
ų
Cell a
4.0005
Å
Cell b
5.7598
Å
Cell c
5.3970
Å
α angle
89.20
°
β angle
91.14
°
γ angle
89.94
°

Composition

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

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.1391
eV/atom
Corrected total energy
-50.4221
eV
Raw total energy
-50.4221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.4643
Total magnetisation
1.1530
μB

Additional Information

Prototype ID

ABC2D6_2583_spg10

Decomposition

Ba2H6Ru VH2 VH4Ru3

Computed at

2024-03-16 00:50:06.995321

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: agm007688305).

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 agm007688305
data_agm007688305
_cell_length_a     4.00049
_cell_length_b     5.75984
_cell_length_c     5.39705
_cell_angle_alpha  89.19599
_cell_angle_beta   91.14125
_cell_angle_gamma  89.93865
_cell_volume       124.32278
_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
  Ba1 Ba 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.55866 0.00325 0.79258 1.00000
  H2 H 0.99984 0.30909 0.00199 1.00000
  H3 H 0.49176 0.49753 0.20332 1.00000
  H4 H 0.44134 0.99675 0.20742 1.00000
  H5 H 0.00016 0.69091 0.99801 1.00000
  H6 H 0.50824 0.50247 0.79668 1.00000
  Ru1 Ru 0.49981 0.25722 0.00065 1.00000
  Ru2 Ru 0.50019 0.74278 0.99935 1.00000
Get direct link