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La2Zn12Ir5

Alexandria ALEX

Alex-ID: agm005679532 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Zn12Ir5
Alex-ID
agm005679532
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
319.41
ų
Cell a
6.8779
Å
Cell b
6.8779
Å
Cell c
6.8779
Å
α angle
83.43
°
β angle
83.43
°
γ angle
83.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Zn12Ir5
La
2.00 · 10.5%
Zn
12.00 · 63.2%
Ir
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3028
eV/atom
Corrected total energy
-75.2511
eV
Raw total energy
-75.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5901
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

La2Zn17 Zn41Ir8 LaZn3Ir2

Computed at

2023-06-26 15:21:38.101852

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: agm005679532).

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 agm005679532
data_agm005679532
_cell_length_a     6.87793
_cell_length_b     6.87793
_cell_length_c     6.87794
_cell_angle_alpha  83.42966
_cell_angle_beta   83.42965
_cell_angle_gamma  83.42965
_cell_volume       319.41055
_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
  La1 La 0.67535 0.67535 0.67535 1.00000
  La2 La 0.32465 0.32465 0.32465 1.00000
  Zn1 Zn 0.28738 0.71262 0.00000 1.00000
  Zn2 Zn 0.71262 0.00000 0.28738 1.00000
  Zn3 Zn 1.00000 0.28738 0.71262 1.00000
  Zn4 Zn 0.71262 0.28738 1.00000 1.00000
  Zn5 Zn 0.28738 1.00000 0.71262 1.00000
  Zn6 Zn 0.00000 0.71262 0.28738 1.00000
  Zn7 Zn 0.34685 0.34685 0.84676 1.00000
  Zn8 Zn 0.34685 0.84676 0.34685 1.00000
  Zn9 Zn 0.84676 0.34685 0.34685 1.00000
  Zn10 Zn 0.65315 0.15324 0.65315 1.00000
  Zn11 Zn 0.65315 0.65315 0.15324 1.00000
  Zn12 Zn 0.15324 0.65315 0.65315 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.89844 0.89844 0.89844 1.00000
  Ir5 Ir 0.10156 0.10156 0.10156 1.00000
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