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La8GeIr2

Alexandria ALEX

Alex-ID: agm006010348 · Space group: Cm (#8)

Basic Information

Formula
La8GeIr2
Alex-ID
agm006010348
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
350.94
ų
Cell a
6.6925
Å
Cell b
7.8433
Å
Cell c
7.8433
Å
α angle
113.80
°
β angle
101.45
°
γ angle
101.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8GeIr2
Ge
1.00 · 9.1%
Ir
2.00 · 18.2%
La
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.4156
eV/atom
Corrected total energy
-66.3306
eV
Raw total energy
-66.3306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
10.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

La3Ir La5Ge2Ir La

Computed at

2023-10-19 07:46:14.617102

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: agm006010348).

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 agm006010348
data_agm006010348
_cell_length_a     6.69254
_cell_length_b     7.84326
_cell_length_c     7.84326
_cell_angle_alpha  113.79844
_cell_angle_beta   101.44785
_cell_angle_gamma  101.44786
_cell_volume       350.93733
_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
  Ge1 Ge 0.19586 0.00927 0.00927 1.00000
  Ir1 Ir 0.49395 0.68989 0.31724 1.00000
  Ir2 Ir 0.49395 0.31724 0.68989 1.00000
  La1 La 0.59394 0.35529 0.08528 1.00000
  La2 La 0.59394 0.08528 0.35529 1.00000
  La3 La 0.18856 0.36623 0.36623 1.00000
  La4 La 0.96856 0.20345 0.79225 1.00000
  La5 La 0.96856 0.79225 0.20345 1.00000
  La6 La 0.78841 0.65454 0.65454 1.00000
  La7 La 0.35698 0.91736 0.64313 1.00000
  La8 La 0.35698 0.64313 0.91736 1.00000
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