Zn2BIr2

Alexandria ALEX

Alex-ID: agm003239293 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Zn2BIr2

Alex-ID

agm003239293

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

389.84

Å³

Cell a

13.5661

Cell b

13.5661

Cell c

10.1568

α angle

90.00

β angle

90.00

γ angle

167.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn2BIr2

12.00 · 40.0%

6.00 · 20.0%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3027

eV/atom

Corrected total energy

-170.8176

Raw total energy

-170.8176

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0294

DOS at Fermi level

6.9276

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2_283_spg63

Decomposition

Zn2BIr2

Computed at

2021-12-23 17:03:08.679112

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: agm003239293).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239293
data_agm003239293
_cell_length_a     13.56608
_cell_length_b     13.56608
_cell_length_c     10.15680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  167.96246
_cell_volume       389.83508
_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
  Zn1 Zn 0.08880 0.91120 0.11867 1.00000
  Zn2 Zn 0.91120 0.08880 0.88133 1.00000
  Zn3 Zn 0.91120 0.08880 0.61867 1.00000
  Zn4 Zn 0.08880 0.91120 0.38133 1.00000
  Zn5 Zn 0.23923 0.76077 0.61041 1.00000
  Zn6 Zn 0.76077 0.23923 0.38959 1.00000
  Zn7 Zn 0.00000 0.00000 0.00000 1.00000
  Zn8 Zn 0.00000 0.00000 0.50000 1.00000
  Zn9 Zn 0.81998 0.18002 0.75000 1.00000
  Zn10 Zn 0.18002 0.81998 0.25000 1.00000
  Zn11 Zn 0.23923 0.76077 0.88959 1.00000
  Zn12 Zn 0.76077 0.23923 0.11041 1.00000
  B1 B 0.13815 0.86185 0.60651 1.00000
  B2 B 0.86185 0.13815 0.39349 1.00000
  B3 B 0.86185 0.13815 0.10651 1.00000
  B4 B 0.13815 0.86185 0.89349 1.00000
  B5 B 0.96069 0.03931 0.25000 1.00000
  B6 B 0.03931 0.96069 0.75000 1.00000
  Ir1 Ir 0.33098 0.66902 0.53098 1.00000
  Ir2 Ir 0.66902 0.33098 0.46902 1.00000
  Ir3 Ir 0.66902 0.33098 0.03098 1.00000
  Ir4 Ir 0.33098 0.66902 0.96902 1.00000
  Ir5 Ir 0.52023 0.47977 0.25000 1.00000
  Ir6 Ir 0.47977 0.52023 0.75000 1.00000
  Ir7 Ir 0.32793 0.67207 0.25000 1.00000
  Ir8 Ir 0.67207 0.32793 0.75000 1.00000
  Ir9 Ir 0.57488 0.42512 0.60952 1.00000
  Ir10 Ir 0.42512 0.57488 0.39048 1.00000
  Ir11 Ir 0.42512 0.57488 0.10952 1.00000
  Ir12 Ir 0.57488 0.42512 0.89048 1.00000

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