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ZrV(CoH4)2

Alexandria ALEX

Alex-ID: agm007398498 · Space group: R-3m (#166)

Basic Information

Formula
ZrV(CoH4)2
Alex-ID
agm007398498
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.43
ų
Cell a
5.8377
Å
Cell b
5.8377
Å
Cell c
5.8377
Å
α angle
41.96
°
β angle
41.96
°
γ angle
41.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV(CoH4)2
Zr
1.00 · 8.3%
V
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2038
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-58.8692
eV
Raw total energy
-58.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1115
Total magnetisation
2.9186
μB

Additional Information

Prototype ID

ABC2D8_1125_spg12

Decomposition

ZrCoH6 VCo4H5 ZrCoH3 VH2

Computed at

2024-02-08 23:04:30

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: agm007398498).

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 agm007398498
data_agm007398498
_cell_length_a     5.83772
_cell_length_b     5.83772
_cell_length_c     5.83772
_cell_angle_alpha  41.95556
_cell_angle_beta   41.95556
_cell_angle_gamma  41.95556
_cell_volume       80.42785
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.78475 0.78475 0.78475 1.00000
  Co2 Co 0.21525 0.21525 0.21525 1.00000
  H1 H 0.87765 0.87765 0.87765 1.00000
  H2 H 0.54758 0.09053 0.54758 1.00000
  H3 H 0.12235 0.12235 0.12235 1.00000
  H4 H 0.09053 0.54758 0.54758 1.00000
  H5 H 0.90947 0.45242 0.45242 1.00000
  H6 H 0.54758 0.54758 0.09053 1.00000
  H7 H 0.45242 0.45242 0.90947 1.00000
  H8 H 0.45242 0.90947 0.45242 1.00000
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