Navigation

HEAS Data Platform · Materials Science Database

Zr3Be2

Alexandria ALEX

Alex-ID: agm005508182 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr3Be2
Alex-ID
agm005508182
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
178.16
ų
Cell a
8.1251
Å
Cell b
7.2495
Å
Cell c
5.4736
Å
α angle
78.00
°
β angle
60.78
°
γ angle
41.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Be2
Zr
6.00 · 60.0%
Be
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
0.1084
eV/atom
Corrected total energy
-65.1096
eV
Raw total energy
-65.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
6.2611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ZrBe5 Zr

Computed at

2023-03-19 16:48:32.385032

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: agm005508182).

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 agm005508182
data_agm005508182
_cell_length_a     8.12509
_cell_length_b     7.24946
_cell_length_c     5.47362
_cell_angle_alpha  78.00163
_cell_angle_beta   60.77843
_cell_angle_gamma  41.21994
_cell_volume       178.15793
_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 0.46278 0.73670 0.41906 1.00000
  Zr2 Zr 0.38145 0.41906 0.73670 1.00000
  Zr3 Zr 0.51330 0.78722 0.86855 1.00000
  Zr4 Zr 0.83094 0.86855 0.78722 1.00000
  Zr5 Zr 0.91610 0.08390 0.08390 1.00000
  Zr6 Zr 0.16610 0.33390 0.33390 1.00000
  Be1 Be 0.88564 0.21160 0.54874 1.00000
  Be2 Be 0.35403 0.54874 0.21160 1.00000
  Be3 Be 0.03840 0.36436 0.89597 1.00000
  Be4 Be 0.70126 0.89597 0.36436 1.00000
Get direct link