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Zr4Be

Alexandria ALEX

Alex-ID: agm005411050 · Space group: I4/m (#87)

Basic Information

Formula
Zr4Be
Alex-ID
agm005411050
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
101.74
ų
Cell a
5.6171
Å
Cell b
5.6171
Å
Cell c
5.6171
Å
α angle
95.87
°
β angle
95.87
°
γ angle
142.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Be
Zr
4.00 · 80.0%
Be
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
0.0570
eV/atom
Corrected total energy
-37.6337
eV
Raw total energy
-37.6337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
5.8881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

ZrBe5 Zr

Computed at

2023-03-17 10:49:47.352126

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: agm005411050).

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 agm005411050
data_agm005411050
_cell_length_a     5.61710
_cell_length_b     5.61710
_cell_length_c     5.61710
_cell_angle_alpha  95.86629
_cell_angle_beta   95.86629
_cell_angle_gamma  142.71060
_cell_volume       101.73804
_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 0.77174 0.41591 0.18765 1.00000
  Zr2 Zr 0.41591 0.22826 0.64417 1.00000
  Zr3 Zr 0.22826 0.58409 0.81235 1.00000
  Zr4 Zr 0.58409 0.77174 0.35583 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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