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Zr4V2(Re2H)3

Alexandria ALEX

Alex-ID: agm073027832 · Space group: P3m1 (#156)

Basic Information

Formula
Zr4V2(Re2H)3
Alex-ID
agm073027832
Elements
4
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
223.86
ų
Cell a
5.4391
Å
Cell b
5.4391
Å
Cell c
8.7377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4V2(Re2H)3
Zr
4.00 · 26.7%
V
2.00 · 13.3%
Re
6.00 · 40.0%
H
3.00 · 20.0%

Energy & Stability

Energy above hull
0.3259
eV/atom
Formation energy
-0.1245
eV/atom
Corrected total energy
-138.7055
eV
Raw total energy
-138.7055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6_17_spg187

Decomposition

Zr2VRe3 ZrRe2 ZrH2 VRe

Computed at

2024-10-28 23:09:06

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: agm073027832).

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 agm073027832
data_agm073027832
_cell_length_a     5.43910
_cell_length_b     5.43910
_cell_length_c     8.73775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.86409
_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 0.05954 1.00000
  Zr2 Zr 0.00000 0.00000 0.43536 1.00000
  Zr3 Zr 0.66667 0.33333 0.56699 1.00000
  Zr4 Zr 0.66667 0.33333 0.94162 1.00000
  V1 V 0.33333 0.66667 0.01147 1.00000
  V2 V 0.33333 0.66667 0.47489 1.00000
  Re1 Re 0.15261 0.30522 0.74820 1.00000
  Re2 Re 0.69478 0.84739 0.74820 1.00000
  Re3 Re 0.15261 0.84739 0.74820 1.00000
  Re4 Re 0.51151 0.02303 0.25523 1.00000
  Re5 Re 0.97697 0.48849 0.25523 1.00000
  Re6 Re 0.51151 0.48849 0.25523 1.00000
  H1 H 0.33333 0.66667 0.19785 1.00000
  H2 H 0.33333 0.66667 0.66211 1.00000
  H3 H 0.33333 0.66667 0.82738 1.00000
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