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Be2VZnH8

Alexandria ALEX

Alex-ID: agm007262989 · Space group: P1 (#1)

Basic Information

Formula
Be2VZnH8
Alex-ID
agm007262989
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.49
ų
Cell a
4.4053
Å
Cell b
4.1884
Å
Cell c
5.1022
Å
α angle
98.39
°
β angle
80.35
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2VZnH8
Be
2.00 · 16.7%
V
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.0581
eV/atom
Corrected total energy
-44.4647
eV
Raw total energy
-44.4647
eV

Electronic Structure

Indirect band gap
0.1424
eV
Direct band gap
0.7387
eV
DOS at Fermi level
1.3116
Total magnetisation
0.9974
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

BeH2 VH2 ZnH2

Computed at

2024-02-09 13:08:16

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: agm007262989).

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 agm007262989
data_agm007262989
_cell_length_a     4.40525
_cell_length_b     4.18838
_cell_length_c     5.10216
_cell_angle_alpha  98.39455
_cell_angle_beta   80.35189
_cell_angle_gamma  106.52543
_cell_volume       88.49158
_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
  Be1 Be 0.50370 0.71125 0.90450 1.00000
  Be2 Be 0.69847 0.35336 0.09965 1.00000
  V1 V 0.06396 0.97656 0.94825 1.00000
  Zn1 Zn 0.19734 0.10235 0.46411 1.00000
  H1 H 0.73585 0.73058 0.13428 1.00000
  H2 H 0.81683 0.79347 0.70813 1.00000
  H3 H 0.43127 0.32592 0.92321 1.00000
  H4 H 0.25342 0.80346 0.14601 1.00000
  H5 H 0.55858 0.37611 0.38119 1.00000
  H6 H 0.96481 0.20689 0.24806 1.00000
  H7 H 0.94634 0.29451 0.84501 1.00000
  H8 H 0.32943 0.82554 0.69760 1.00000
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