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ZrBe2ZnH8

Alexandria ALEX

Alex-ID: agm007263121 · Space group: C2/m (#12)

Basic Information

Formula
ZrBe2ZnH8
Alex-ID
agm007263121
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.25
ų
Cell a
4.0762
Å
Cell b
4.9072
Å
Cell c
5.5538
Å
α angle
90.39
°
β angle
90.41
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe2ZnH8
Zr
1.00 · 8.3%
Be
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.1149
eV/atom
Corrected total energy
-44.5760
eV
Raw total energy
-44.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6123
eV
DOS at Fermi level
0.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

BeH2 ZrH2 ZnH2

Computed at

2025-05-27 06:48:54

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: agm007263121).

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 agm007263121
data_agm007263121
_cell_length_a     4.07618
_cell_length_b     4.90718
_cell_length_c     5.55376
_cell_angle_alpha  90.39487
_cell_angle_beta   90.40626
_cell_angle_gamma  114.28919
_cell_volume       101.24744
_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
  Be1 Be 0.30773 0.61274 0.13595 1.00000
  Be2 Be 0.69227 0.38726 0.86405 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.60525 0.20705 0.08397 1.00000
  H2 H 0.15608 0.30941 0.26974 1.00000
  H3 H 0.64938 0.77005 0.26904 1.00000
  H4 H 0.39475 0.79295 0.91603 1.00000
  H5 H 0.35062 0.22995 0.73096 1.00000
  H6 H 0.84392 0.69059 0.73026 1.00000
  H7 H 0.86619 0.22364 0.72782 1.00000
  H8 H 0.13381 0.77636 0.27218 1.00000
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