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ZrBeIr

Alexandria ALEX

Alex-ID: agm005598014 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ZrBeIr
Alex-ID
agm005598014
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
263.74
ų
Cell a
3.3615
Å
Cell b
6.7051
Å
Cell c
11.7013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrBeIr
Zr
6.00 · 33.3%
Be
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.7331
eV/atom
Corrected total energy
-140.0085
eV
Raw total energy
-140.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9681_spg51

Decomposition

ZrBeIr

Computed at

2023-06-17 01:07:48.697042

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: agm005598014).

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 agm005598014
data_agm005598014
_cell_length_a     3.36151
_cell_length_b     6.70509
_cell_length_c     11.70131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.73855
_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 0.00000 0.24833 0.95508 1.00000
  Zr2 Zr 0.00000 0.75167 0.04492 1.00000
  Zr3 Zr 0.00000 0.24833 0.54492 1.00000
  Zr4 Zr 0.00000 0.75167 0.45508 1.00000
  Zr5 Zr 0.00000 0.14592 0.25000 1.00000
  Zr6 Zr 0.00000 0.85408 0.75000 1.00000
  Be1 Be 0.50000 0.05149 0.08872 1.00000
  Be2 Be 0.50000 0.94851 0.91128 1.00000
  Be3 Be 0.50000 0.05149 0.41128 1.00000
  Be4 Be 0.50000 0.94851 0.58872 1.00000
  Be5 Be 0.00000 0.55344 0.25000 1.00000
  Be6 Be 0.00000 0.44656 0.75000 1.00000
  Ir1 Ir 0.50000 0.42501 0.12682 1.00000
  Ir2 Ir 0.50000 0.57499 0.87318 1.00000
  Ir3 Ir 0.50000 0.42501 0.37318 1.00000
  Ir4 Ir 0.50000 0.57499 0.62682 1.00000
  Ir5 Ir 0.50000 0.80185 0.25000 1.00000
  Ir6 Ir 0.50000 0.19815 0.75000 1.00000
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