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Zr2BeIr3

Alexandria ALEX

Alex-ID: agm005685090 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zr2BeIr3
Alex-ID
agm005685090
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
190.76
ų
Cell a
5.3853
Å
Cell b
5.3853
Å
Cell c
7.5951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2BeIr3
Zr
4.00 · 33.3%
Be
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.7871
eV/atom
Corrected total energy
-104.2563
eV
Raw total energy
-104.2563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
6.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Zr3Be2Ir5 ZrIr

Computed at

2023-08-07 05:52:48.501190

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: agm005685090).

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 agm005685090
data_agm005685090
_cell_length_a     5.38534
_cell_length_b     5.38534
_cell_length_c     7.59507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.76061
_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 0.66667 0.33333 0.44305 1.00000
  Zr2 Zr 0.33333 0.66667 0.55695 1.00000
  Zr3 Zr 0.33333 0.66667 0.94305 1.00000
  Zr4 Zr 0.66667 0.33333 0.05695 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.16478 0.32957 0.25000 1.00000
  Ir2 Ir 0.32957 0.16478 0.75000 1.00000
  Ir3 Ir 0.83522 0.67043 0.75000 1.00000
  Ir4 Ir 0.16478 0.83522 0.25000 1.00000
  Ir5 Ir 0.83522 0.16478 0.75000 1.00000
  Ir6 Ir 0.67043 0.83522 0.25000 1.00000
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