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La3Ir2

Alexandria ALEX

Alex-ID: agm017284848 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La3Ir2
Alex-ID
agm017284848
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
560.43
ų
Cell a
8.5734
Å
Cell b
7.5943
Å
Cell c
8.9444
Å
α angle
90.00
°
β angle
105.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ir2
La
12.00 · 60.0%
Ir
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6889
eV/atom
Corrected total energy
-143.7953
eV
Raw total energy
-143.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
13.4255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_399_spg14

Decomposition

La3Ir2

Computed at

2025-01-22 18:15:51

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: agm017284848).

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 agm017284848
data_agm017284848
_cell_length_a     8.57345
_cell_length_b     7.59428
_cell_length_c     8.94440
_cell_angle_alpha  90.00000
_cell_angle_beta   105.77368
_cell_angle_gamma  90.00000
_cell_volume       560.43235
_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 0.10874 0.84140 0.29758 1.00000
  La2 La 0.89126 0.15860 0.70242 1.00000
  La3 La 0.39126 0.34140 0.70242 1.00000
  La4 La 0.60874 0.65860 0.29758 1.00000
  La5 La 0.01679 0.30251 0.35357 1.00000
  La6 La 0.98321 0.69749 0.64643 1.00000
  La7 La 0.48321 0.80251 0.64643 1.00000
  La8 La 0.51679 0.19749 0.35357 1.00000
  La9 La 0.72084 0.00299 0.05312 1.00000
  La10 La 0.27916 0.99701 0.94688 1.00000
  La11 La 0.77916 0.50299 0.94688 1.00000
  La12 La 0.22084 0.49701 0.05312 1.00000
  Ir1 Ir 0.01353 0.19096 0.04633 1.00000
  Ir2 Ir 0.98647 0.80904 0.95367 1.00000
  Ir3 Ir 0.48647 0.69096 0.95367 1.00000
  Ir4 Ir 0.51353 0.30904 0.04633 1.00000
  Ir5 Ir 0.81417 0.96656 0.40150 1.00000
  Ir6 Ir 0.18583 0.03344 0.59850 1.00000
  Ir7 Ir 0.68583 0.46656 0.59850 1.00000
  Ir8 Ir 0.31417 0.53344 0.40150 1.00000
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