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Zr2Be3Ir2

Alexandria ALEX

Alex-ID: agm005560892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2Be3Ir2
Alex-ID
agm005560892
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.43
ų
Cell a
3.8938
Å
Cell b
5.2010
Å
Cell c
5.7913
Å
α angle
112.07
°
β angle
90.00
°
γ angle
111.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Be3Ir2
Zr
2.00 · 28.6%
Be
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-49.8834
eV
Raw total energy
-49.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
3.0798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

Zr2Be17 ZrBeIr Be5Ir

Computed at

2023-06-03 16:02:18.663585

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: agm005560892).

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 agm005560892
data_agm005560892
_cell_length_a     3.89381
_cell_length_b     5.20099
_cell_length_c     5.79135
_cell_angle_alpha  112.07009
_cell_angle_beta   90.00000
_cell_angle_gamma  111.98313
_cell_volume       99.42889
_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 0.86256 0.72512 0.21288 1.00000
  Zr2 Zr 0.13744 0.27488 0.78712 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.58454 0.16908 0.41103 1.00000
  Be3 Be 0.41546 0.83092 0.58897 1.00000
  Ir1 Ir 0.82945 0.65891 0.70173 1.00000
  Ir2 Ir 0.17055 0.34109 0.29827 1.00000
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