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VZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007619901 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VZn(CuH4)2
Alex-ID
agm007619901
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.54
ų
Cell a
4.9332
Å
Cell b
4.9358
Å
Cell c
5.1372
Å
α angle
94.67
°
β angle
85.33
°
γ angle
126.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn(CuH4)2
V
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
0.0609
eV/atom
Corrected total energy
-43.9042
eV
Raw total energy
-43.9041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2121
eV
DOS at Fermi level
2.8828
Total magnetisation
0.8855
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

Zn8Cu5 ZnH2 VH2 CuH4

Computed at

2024-02-08 05:26:48

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: agm007619901).

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 agm007619901
data_agm007619901
_cell_length_a     4.93318
_cell_length_b     4.93585
_cell_length_c     5.13721
_cell_angle_alpha  94.66936
_cell_angle_beta   85.32738
_cell_angle_gamma  126.96113
_cell_volume       99.53609
_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
  V1 V 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.69060 0.30958 0.40617 1.00000
  Cu2 Cu 0.30940 0.69042 0.59383 1.00000
  H1 H 0.33356 0.16474 0.23798 1.00000
  H2 H 0.08937 0.37104 0.35082 1.00000
  H3 H 0.66644 0.83526 0.76202 1.00000
  H4 H 0.37121 0.08949 0.64925 1.00000
  H5 H 0.62879 0.91051 0.35075 1.00000
  H6 H 0.16346 0.33301 0.76224 1.00000
  H7 H 0.83654 0.66699 0.23776 1.00000
  H8 H 0.91063 0.62896 0.64918 1.00000
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