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La3(GeIr)2

Alexandria ALEX

Alex-ID: agm011334852 · Space group: C2/m (#12)

Basic Information

Formula
La3(GeIr)2
Alex-ID
agm011334852
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.64
ų
Cell a
6.0484
Å
Cell b
6.0484
Å
Cell c
7.8187
Å
α angle
70.04
°
β angle
70.04
°
γ angle
41.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(GeIr)2
La
3.00 · 42.9%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.7911
eV/atom
Corrected total energy
-47.2767
eV
Raw total energy
-47.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

La3(GeIr)2

Computed at

2024-03-15 00:55:54.571164

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: agm011334852).

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 agm011334852
data_agm011334852
_cell_length_a     6.04836
_cell_length_b     6.04836
_cell_length_c     7.81874
_cell_angle_alpha  70.03792
_cell_angle_beta   70.03792
_cell_angle_gamma  41.26371
_cell_volume       175.64426
_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 0.68652 0.68652 0.34355 1.00000
  La2 La 0.31348 0.31348 0.65645 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.02860 0.02860 0.65177 1.00000
  Ge2 Ge 0.97140 0.97140 0.34823 1.00000
  Ir1 Ir 0.18227 0.18227 0.07670 1.00000
  Ir2 Ir 0.81773 0.81773 0.92330 1.00000
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