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Zr2Be9V

Alexandria ALEX

Alex-ID: agm003540147 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Be9V
Alex-ID
agm003540147
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.05
ų
Cell a
4.5907
Å
Cell b
4.5907
Å
Cell c
7.7051
Å
α angle
72.67
°
β angle
72.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Be9V
Zr
2.00 · 16.7%
Be
9.00 · 75.0%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-60.7523
eV
Raw total energy
-60.7523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.8860
Total magnetisation
0.6959
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Be2V Zr ZrBe5

Computed at

2022-03-18 18:58:47.123978

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: agm003540147).

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 agm003540147
data_agm003540147
_cell_length_a     4.59071
_cell_length_b     4.59071
_cell_length_c     7.70514
_cell_angle_alpha  72.66855
_cell_angle_beta   72.66855
_cell_angle_gamma  60.00000
_cell_volume       132.04568
_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 0.86200 0.86200 0.41401 1.00000
  Zr2 Zr 0.13800 0.13800 0.58599 1.00000
  Be1 Be 0.66625 0.66625 0.00127 1.00000
  Be2 Be 0.33375 0.33375 0.99873 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Be4 Be 0.42323 0.42323 0.22910 1.00000
  Be5 Be 0.92445 0.42323 0.22910 1.00000
  Be6 Be 0.42323 0.92445 0.22910 1.00000
  Be7 Be 0.57677 0.57677 0.77090 1.00000
  Be8 Be 0.57677 0.07555 0.77090 1.00000
  Be9 Be 0.07555 0.57677 0.77090 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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