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La5Zn5Ir2

Alexandria ALEX

Alex-ID: agm005652161 · Space group: C2/m (#12)

Basic Information

Formula
La5Zn5Ir2
Alex-ID
agm005652161
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.55
ų
Cell a
4.4423
Å
Cell b
8.2628
Å
Cell c
8.8149
Å
α angle
85.25
°
β angle
75.41
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zn5Ir2
La
5.00 · 41.7%
Zn
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.4482
eV/atom
Corrected total energy
-54.1290
eV
Raw total energy
-54.1290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0280
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

La5Ir3 LaZnIr LaZn2

Computed at

2023-06-19 14:39:36.089877

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: agm005652161).

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 agm005652161
data_agm005652161
_cell_length_a     4.44230
_cell_length_b     8.26275
_cell_length_c     8.81492
_cell_angle_alpha  85.25419
_cell_angle_beta   75.40553
_cell_angle_gamma  74.40625
_cell_volume       301.55283
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.70304 0.67911 0.91482 1.00000
  La3 La 0.38261 0.92093 0.31385 1.00000
  La4 La 0.61739 0.07907 0.68615 1.00000
  La5 La 0.29696 0.32089 0.08518 1.00000
  Zn1 Zn 0.71418 0.23172 0.33991 1.00000
  Zn2 Zn 0.94101 0.29184 0.82615 1.00000
  Zn3 Zn 0.05899 0.70816 0.17385 1.00000
  Zn4 Zn 0.28582 0.76828 0.66009 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39209 0.45164 0.76417 1.00000
  Ir2 Ir 0.60791 0.54836 0.23583 1.00000
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