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La2Ge3Ir5

Alexandria ALEX

Alex-ID: agm005632003 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La2Ge3Ir5
Alex-ID
agm005632003
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
382.12
ų
Cell a
5.8844
Å
Cell b
8.7212
Å
Cell c
8.7212
Å
α angle
69.44
°
β angle
70.28
°
γ angle
70.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge3Ir5
La
4.00 · 20.0%
Ge
6.00 · 30.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.6796
eV/atom
Corrected total energy
-149.6155
eV
Raw total energy
-149.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
12.8947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

La4Ge9Ir13 LaGeIr2

Computed at

2023-06-24 11:39:22.099707

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: agm005632003).

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 agm005632003
data_agm005632003
_cell_length_a     5.88438
_cell_length_b     8.72121
_cell_length_c     8.72121
_cell_angle_alpha  69.43516
_cell_angle_beta   70.28387
_cell_angle_gamma  70.28388
_cell_volume       382.12119
_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 0.13755 0.62984 0.09506 1.00000
  La2 La 0.63755 0.09506 0.62984 1.00000
  La3 La 0.86245 0.37016 0.90494 1.00000
  La4 La 0.36245 0.90494 0.37016 1.00000
  Ge1 Ge 0.39362 0.46161 0.75115 1.00000
  Ge2 Ge 0.89362 0.75115 0.46161 1.00000
  Ge3 Ge 0.60638 0.53839 0.24885 1.00000
  Ge4 Ge 0.10638 0.24885 0.53839 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
  Ir1 Ir 0.37003 0.24036 0.01957 1.00000
  Ir2 Ir 0.87003 0.01957 0.24036 1.00000
  Ir3 Ir 0.62997 0.75964 0.98043 1.00000
  Ir4 Ir 0.12997 0.98043 0.75964 1.00000
  Ir5 Ir 0.53200 0.71800 0.71800 1.00000
  Ir6 Ir 0.46800 0.28200 0.28200 1.00000
  Ir7 Ir 0.75000 0.50000 0.50000 1.00000
  Ir8 Ir 0.25000 0.50000 0.50000 1.00000
  Ir9 Ir 0.96800 0.28200 0.28200 1.00000
  Ir10 Ir 0.03200 0.71800 0.71800 1.00000
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