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SrVH5

Alexandria ALEX

Alex-ID: agm006654516 · Space group: C2/m (#12)

Basic Information

Formula
SrVH5
Alex-ID
agm006654516
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.45
ų
Cell a
4.4683
Å
Cell b
5.0826
Å
Cell c
6.4794
Å
α angle
113.00
°
β angle
89.44
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrVH5
Sr
2.00 · 14.3%
V
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4582
eV/atom
Corrected total energy
-60.4280
eV
Raw total energy
-60.4280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1537
eV
DOS at Fermi level
4.4931
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC5_1114_spg74

Decomposition

SrVH5

Computed at

2024-12-03 07:09:05

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: agm006654516).

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 agm006654516
data_agm006654516
_cell_length_a     4.46833
_cell_length_b     5.08263
_cell_length_c     6.47943
_cell_angle_alpha  112.99551
_cell_angle_beta   89.44429
_cell_angle_gamma  90.04735
_cell_volume       135.45296
_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
  Sr1 Sr 0.25011 0.65240 0.30510 1.00000
  Sr2 Sr 0.74989 0.34760 0.69490 1.00000
  V1 V 0.23393 0.95064 0.90106 1.00000
  V2 V 0.76607 0.04936 0.09894 1.00000
  H1 H 0.49983 0.76405 0.00006 1.00000
  H2 H 0.26150 0.61230 0.67421 1.00000
  H3 H 0.73846 0.93787 0.32624 1.00000
  H4 H 0.84928 0.89708 0.79374 1.00000
  H5 H 0.99968 0.73316 0.00015 1.00000
  H6 H 0.00032 0.26684 0.99985 1.00000
  H7 H 0.15072 0.10292 0.20626 1.00000
  H8 H 0.26154 0.06213 0.67376 1.00000
  H9 H 0.73850 0.38770 0.32579 1.00000
  H10 H 0.50017 0.23595 0.99994 1.00000
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