Navigation

HEAS Data Platform · Materials Science Database

Zr5Be

Alexandria ALEX

Alex-ID: agm005471981 · Space group: Cmmm (#65)

Basic Information

Formula
Zr5Be
Alex-ID
agm005471981
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.23
ų
Cell a
7.5262
Å
Cell b
7.5262
Å
Cell c
3.8075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Be
Zr
5.00 · 83.3%
Be
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-46.1328
eV
Raw total energy
-46.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
4.5152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_169_spg65

Decomposition

ZrBe5 Zr

Computed at

2023-03-19 06:03:22.590706

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: agm005471981).

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 agm005471981
data_agm005471981
_cell_length_a     7.52615
_cell_length_b     7.52615
_cell_length_c     3.80745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.50330
_cell_volume       125.22734
_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 0.35897 0.64103 0.50000 1.00000
  Zr2 Zr 0.17613 0.82387 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.82387 0.17613 0.00000 1.00000
  Zr5 Zr 0.64103 0.35897 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
Get direct link