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La12Ir5Pt2

Alexandria ALEX

Alex-ID: agm005668458 · Space group: C2/m (#12)

Basic Information

Formula
La12Ir5Pt2
Alex-ID
agm005668458
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
595.64
ų
Cell a
7.9302
Å
Cell b
8.7262
Å
Cell c
10.1556
Å
α angle
105.91
°
β angle
90.00
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ir5Pt2
La
12.00 · 63.2%
Ir
5.00 · 26.3%
Pt
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.6678
eV/atom
Corrected total energy
-128.2981
eV
Raw total energy
-128.2981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

La2Ir La3IrPt

Computed at

2023-06-25 21:22:52.970514

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: agm005668458).

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 agm005668458
data_agm005668458
_cell_length_a     7.93022
_cell_length_b     8.72621
_cell_length_c     10.15557
_cell_angle_alpha  105.91436
_cell_angle_beta   90.00000
_cell_angle_gamma  117.02572
_cell_volume       595.63648
_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 0.91931 0.83862 0.17844 1.00000
  La2 La 0.06594 0.61781 0.84988 1.00000
  La3 La 0.55186 0.61781 0.84988 1.00000
  La4 La 0.11492 0.73708 0.49095 1.00000
  La5 La 0.62216 0.73708 0.49095 1.00000
  La6 La 0.53006 0.06011 0.82501 1.00000
  La7 La 0.46994 0.93989 0.17499 1.00000
  La8 La 0.88508 0.26292 0.50905 1.00000
  La9 La 0.37784 0.26292 0.50905 1.00000
  La10 La 0.93406 0.38219 0.15012 1.00000
  La11 La 0.44814 0.38219 0.15012 1.00000
  La12 La 0.08069 0.16138 0.82156 1.00000
  Ir1 Ir 0.29449 0.58898 0.62136 1.00000
  Ir2 Ir 0.27461 0.54922 0.03397 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.72539 0.45078 0.96603 1.00000
  Ir5 Ir 0.70551 0.41102 0.37864 1.00000
  Pt1 Pt 0.78551 1.00000 1.00000 1.00000
  Pt2 Pt 0.21449 0.00000 0.00000 1.00000
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