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CaV2H7

Alexandria ALEX

Alex-ID: agm006207679 · Space group: Cm (#8)

Basic Information

Formula
CaV2H7
Alex-ID
agm006207679
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.41
ų
Cell a
4.4652
Å
Cell b
3.1450
Å
Cell c
8.6274
Å
α angle
123.19
°
β angle
75.12
°
γ angle
134.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2H7
H
7.00 · 70.0%
Ca
1.00 · 10.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-45.4522
eV
Raw total energy
-45.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_960_spg1

Decomposition

CaH10 VH2 CaH2

Computed at

2023-12-16 10:52:34

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: agm006207679).

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 agm006207679
data_agm006207679
_cell_length_a     4.46518
_cell_length_b     3.14502
_cell_length_c     8.62745
_cell_angle_alpha  123.19155
_cell_angle_beta   75.12266
_cell_angle_gamma  134.67288
_cell_volume       70.40973
_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
  H1 H 0.77192 0.96831 0.52098 1.00000
  H2 H 0.23677 0.92884 0.52085 1.00000
  H3 H 0.38858 0.47716 0.78429 1.00000
  H4 H 0.09450 0.34848 0.22756 1.00000
  H5 H 0.27590 0.26292 0.39018 1.00000
  H6 H 0.61128 0.36321 0.22508 1.00000
  H7 H 0.89126 0.47763 0.78224 1.00000
  Ca1 Ca 0.99616 0.41486 0.00357 1.00000
  V1 V 0.31203 0.68507 0.63985 1.00000
  V2 V 0.65398 0.13090 0.37356 1.00000
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