Navigation

HEAS Data Platform · Materials Science Database

La5In2AgIr2

Alexandria ALEX

Alex-ID: agm005139775 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5In2AgIr2
Alex-ID
agm005139775
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
579.85
ų
Cell a
3.8536
Å
Cell b
12.2665
Å
Cell c
12.2665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In2AgIr2
La
10.00 · 50.0%
In
4.00 · 20.0%
Ag
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.5386
eV/atom
Corrected total energy
-112.2709
eV
Raw total energy
-112.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

La6AgIr3 La2InAg2 LaInAg La5(In2Ir)2

Computed at

2022-07-14 08:54:15.506091

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: agm005139775).

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 agm005139775
data_agm005139775
_cell_length_a     3.85363
_cell_length_b     12.26655
_cell_length_c     12.26655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.84871
_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 0.50000 0.20842 0.06779 1.00000
  La2 La 0.50000 0.79158 0.93221 1.00000
  La3 La 0.50000 0.06779 0.79158 1.00000
  La4 La 0.50000 0.70842 0.43221 1.00000
  La5 La 0.50000 0.93221 0.20842 1.00000
  La6 La 0.50000 0.29158 0.56779 1.00000
  La7 La 0.50000 0.56779 0.70842 1.00000
  La8 La 0.50000 0.43221 0.29158 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68302 0.18302 1.00000
  In2 In 0.00000 0.31698 0.81698 1.00000
  In3 In 0.00000 0.18302 0.31698 1.00000
  In4 In 0.00000 0.81698 0.68302 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13611 0.63611 1.00000
  Ir2 Ir 0.00000 0.86389 0.36389 1.00000
  Ir3 Ir 0.00000 0.63611 0.86389 1.00000
  Ir4 Ir 0.00000 0.36389 0.13611 1.00000
Get direct link