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ZrBe2

Alexandria ALEX

Alex-ID: agm005469965 · Space group: Cmcm (#63)

Basic Information

Formula
ZrBe2
Alex-ID
agm005469965
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.54
ų
Cell a
7.1835
Å
Cell b
7.1835
Å
Cell c
4.7548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe2
Zr
2.00 · 33.3%
Be
4.00 · 66.7%

Energy & Stability

Energy above hull
0.7503
eV/atom
Formation energy
0.5476
eV/atom
Corrected total energy
-28.7156
eV
Raw total energy
-28.7156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.1004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3120_spg8

Decomposition

ZrBe5 Zr

Computed at

2023-03-18 07:12:07.770160

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: agm005469965).

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 agm005469965
data_agm005469965
_cell_length_a     7.18351
_cell_length_b     7.18351
_cell_length_c     4.75476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.09763
_cell_volume       87.53824
_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 0.29077 0.70923 0.75000 1.00000
  Zr2 Zr 0.70923 0.29077 0.25000 1.00000
  Be1 Be 0.60208 0.39792 0.75000 1.00000
  Be2 Be 0.96889 0.03111 0.75000 1.00000
  Be3 Be 0.03111 0.96889 0.25000 1.00000
  Be4 Be 0.39792 0.60208 0.25000 1.00000
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