La3(Ge3Ir2)2

Alexandria ALEX

Alex-ID: agm008294620 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

La3(Ge3Ir2)2

Alex-ID

agm008294620

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

524.67

Å³

Cell a

4.4980

Cell b

8.9794

Cell c

13.1908

α angle

80.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(Ge3Ir2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-0.7992

eV/atom

Corrected total energy

-176.6402

Raw total energy

-176.6402

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

17.9385

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

LaGe2Ir La(GeIr)2

Computed at

2024-10-16 05:08:35.987780

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: agm008294620).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294620
data_agm008294620
_cell_length_a     4.49800
_cell_length_b     8.97939
_cell_length_c     13.19083
_cell_angle_alpha  79.99562
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.66717
_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 0.75000 0.23709 0.55302 1.00000
  La2 La 0.75000 0.41446 0.81639 1.00000
  La3 La 0.25000 0.76291 0.44698 1.00000
  La4 La 0.25000 0.58554 0.18361 1.00000
  La5 La 0.25000 0.07179 0.18619 1.00000
  La6 La 0.75000 0.92821 0.81381 1.00000
  Ge1 Ge 0.25000 0.42017 0.43112 1.00000
  Ge2 Ge 0.25000 0.87311 0.99587 1.00000
  Ge3 Ge 0.25000 0.11489 0.43115 1.00000
  Ge4 Ge 0.75000 0.30461 0.28431 1.00000
  Ge5 Ge 0.25000 0.69539 0.71569 1.00000
  Ge6 Ge 0.25000 0.19340 0.72215 1.00000
  Ge7 Ge 0.75000 0.12689 0.00413 1.00000
  Ge8 Ge 0.75000 0.80660 0.27785 1.00000
  Ge9 Ge 0.75000 0.62384 0.99673 1.00000
  Ge10 Ge 0.75000 0.88511 0.56885 1.00000
  Ge11 Ge 0.25000 0.37616 0.00327 1.00000
  Ge12 Ge 0.75000 0.57983 0.56888 1.00000
  Ir1 Ir 0.25000 0.64606 0.90383 1.00000
  Ir2 Ir 0.75000 0.03307 0.37336 1.00000
  Ir3 Ir 0.25000 0.14940 0.91250 1.00000
  Ir4 Ir 0.25000 0.96693 0.62664 1.00000
  Ir5 Ir 0.75000 0.35394 0.09617 1.00000
  Ir6 Ir 0.75000 0.85060 0.08750 1.00000
  Ir7 Ir 0.25000 0.46895 0.62692 1.00000
  Ir8 Ir 0.75000 0.53105 0.37308 1.00000

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