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BaZr4Be

Alexandria ALEX

Alex-ID: agm005466079 · Space group: F-43m (#216)

Basic Information

Formula
BaZr4Be
Alex-ID
agm005466079
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
154.35
ų
Cell a
6.0211
Å
Cell b
6.0211
Å
Cell c
6.0211
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr4Be
Ba
1.00 · 16.7%
Zr
4.00 · 66.7%
Be
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8453
eV/atom
Formation energy
0.7946
eV/atom
Corrected total energy
-35.0738
eV
Raw total energy
-35.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0739
eV
DOS at Fermi level
9.1782
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ba ZrBe5 Zr

Computed at

2023-03-19 05:51:20.997138

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: agm005466079).

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 agm005466079
data_agm005466079
_cell_length_a     6.02107
_cell_length_b     6.02107
_cell_length_c     6.02107
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       154.34945
_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
  Ba1 Ba 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.37403 0.87791 0.37403 1.00000
  Zr2 Zr 0.87791 0.37403 0.37403 1.00000
  Zr3 Zr 0.37403 0.37403 0.87791 1.00000
  Zr4 Zr 0.37403 0.37403 0.37403 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
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