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ZrBe5Al

Alexandria ALEX

Alex-ID: agm005777941 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ZrBe5Al
Alex-ID
agm005777941
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
308.63
ų
Cell a
4.3419
Å
Cell b
7.4307
Å
Cell c
9.5662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBe5Al
Zr
4.00 · 14.3%
Be
20.00 · 71.4%
Al
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.2082
eV/atom
Corrected total energy
-129.5294
eV
Raw total energy
-129.5294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
10.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_91_spg62

Decomposition

Zr2Be17 ZrAl3 ZrAl2

Computed at

2023-07-13 19:38:41.187973

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: agm005777941).

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 agm005777941
data_agm005777941
_cell_length_a     4.34188
_cell_length_b     7.43066
_cell_length_c     9.56621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.63469
_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 0.25000 0.22130 0.94079 1.00000
  Zr2 Zr 0.75000 0.27870 0.44079 1.00000
  Zr3 Zr 0.25000 0.72130 0.55921 1.00000
  Zr4 Zr 0.75000 0.77870 0.05921 1.00000
  Be1 Be 0.25000 0.56516 0.01395 1.00000
  Be2 Be 0.75000 0.93484 0.51395 1.00000
  Be3 Be 0.25000 0.06516 0.48605 1.00000
  Be4 Be 0.75000 0.43484 0.98605 1.00000
  Be5 Be 0.75000 0.29453 0.76688 1.00000
  Be6 Be 0.25000 0.20547 0.26688 1.00000
  Be7 Be 0.75000 0.79453 0.73312 1.00000
  Be8 Be 0.25000 0.70547 0.23312 1.00000
  Be9 Be 0.25000 0.96540 0.12851 1.00000
  Be10 Be 0.75000 0.53460 0.62851 1.00000
  Be11 Be 0.25000 0.46540 0.37149 1.00000
  Be12 Be 0.75000 0.03460 0.87149 1.00000
  Be13 Be 0.99995 0.44202 0.18210 1.00000
  Be14 Be 0.00005 0.05798 0.68210 1.00000
  Be15 Be 0.50005 0.94202 0.31790 1.00000
  Be16 Be 0.49995 0.55798 0.81790 1.00000
  Be17 Be 0.00005 0.55798 0.81790 1.00000
  Be18 Be 0.99995 0.94202 0.31790 1.00000
  Be19 Be 0.49995 0.05798 0.68210 1.00000
  Be20 Be 0.50005 0.44202 0.18210 1.00000
  Al1 Al 0.25000 0.85367 0.85545 1.00000
  Al2 Al 0.75000 0.64633 0.35545 1.00000
  Al3 Al 0.25000 0.35367 0.64455 1.00000
  Al4 Al 0.75000 0.14633 0.14455 1.00000
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