Navigation

HEAS Data Platform · Materials Science Database

Zr3Be

Alexandria ALEX

Alex-ID: agm004078080 · Space group: Immm (#71)

Basic Information

Formula
Zr3Be
Alex-ID
agm004078080
Elements
2
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
79.66
ų
Cell a
5.8548
Å
Cell b
5.8548
Å
Cell c
5.8548
Å
α angle
148.07
°
β angle
130.80
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Be
Be
1.00 · 25.0%
Zr
3.00 · 75.0%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-29.1395
eV
Raw total energy
-29.1395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
3.3678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1_spg44

Decomposition

ZrBe5 Zr

Computed at

2022-10-19 11:44:46

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: agm004078080).

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 agm004078080
data_agm004078080
_cell_length_a     5.85480
_cell_length_b     5.85480
_cell_length_c     5.85480
_cell_angle_alpha  148.07221
_cell_angle_beta   130.79729
_cell_angle_gamma  59.86090
_cell_volume       79.65675
_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
  Be1 Be 0.08276 0.00000 0.08276 1.00000
  Zr1 Zr 0.58313 0.50000 0.08313 1.00000
  Zr2 Zr 0.87541 0.29169 0.58372 1.00000
  Zr3 Zr 0.29204 0.70831 0.58372 1.00000
Get direct link