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LiZn2B2Ir5

Alexandria ALEX

Alex-ID: agm005137916 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiZn2B2Ir5
Alex-ID
agm005137916
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
249.79
ų
Cell a
2.8964
Å
Cell b
9.2866
Å
Cell c
9.2866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn2B2Ir5
Li
2.00 · 10.0%
Zn
4.00 · 20.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-127.7046
eV
Raw total energy
-127.7046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Zn2BIr2 Ir LiBIr

Computed at

2022-07-14 22:02:02.105068

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: agm005137916).

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 agm005137916
data_agm005137916
_cell_length_a     2.89643
_cell_length_b     9.28658
_cell_length_c     9.28658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.79004
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.67668 0.17668 1.00000
  Zn2 Zn 0.00000 0.32332 0.82332 1.00000
  Zn3 Zn 0.00000 0.17668 0.32332 1.00000
  Zn4 Zn 0.00000 0.82332 0.67668 1.00000
  B1 B 0.00000 0.13163 0.63163 1.00000
  B2 B 0.00000 0.86837 0.36837 1.00000
  B3 B 0.00000 0.63163 0.86837 1.00000
  B4 B 0.00000 0.36837 0.13163 1.00000
  Ir1 Ir 0.50000 0.20862 0.07161 1.00000
  Ir2 Ir 0.50000 0.79138 0.92839 1.00000
  Ir3 Ir 0.50000 0.07161 0.79138 1.00000
  Ir4 Ir 0.50000 0.70862 0.42839 1.00000
  Ir5 Ir 0.50000 0.92839 0.20862 1.00000
  Ir6 Ir 0.50000 0.29138 0.57161 1.00000
  Ir7 Ir 0.50000 0.57161 0.70862 1.00000
  Ir8 Ir 0.50000 0.42839 0.29138 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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