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ZrBe5

Alexandria ALEX

Alex-ID: agm005469960 · Space group: Cm (#8)

Basic Information

Formula
ZrBe5
Alex-ID
agm005469960
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
66.70
ų
Cell a
5.2213
Å
Cell b
5.2213
Å
Cell c
5.5325
Å
α angle
76.86
°
β angle
76.86
°
γ angle
27.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe5
Zr
1.00 · 16.7%
Be
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4187
eV/atom
Formation energy
0.1653
eV/atom
Corrected total energy
-26.1874
eV
Raw total energy
-26.1874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
0.7632
Total magnetisation
0.3055
μB

Additional Information

Prototype ID

AB5_68_spg12

Decomposition

ZrBe5

Computed at

2023-03-18 07:25:27.686804

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: agm005469960).

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 agm005469960
data_agm005469960
_cell_length_a     5.22134
_cell_length_b     5.22134
_cell_length_c     5.53248
_cell_angle_alpha  76.86404
_cell_angle_beta   76.86404
_cell_angle_gamma  27.05476
_cell_volume       66.70270
_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 0.29467 0.29467 0.87812 1.00000
  Be1 Be 0.00686 0.00686 0.07760 1.00000
  Be2 Be 0.33230 0.33230 0.34781 1.00000
  Be3 Be 0.58153 0.58153 0.73124 1.00000
  Be4 Be 0.64217 0.64217 0.29590 1.00000
  Be5 Be 0.97580 0.97580 0.50267 1.00000
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