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LaIn2Pt3

Alexandria ALEX

Alex-ID: agm033713629 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaIn2Pt3
Alex-ID
agm033713629
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.06
ų
Cell a
5.6127
Å
Cell b
5.6127
Å
Cell c
4.5606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIn2Pt3
La
1.00 · 16.7%
In
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.6698
eV/atom
Corrected total energy
-32.7499
eV
Raw total energy
-32.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

LaInPt2 LaInPt4 In2Pt

Computed at

2024-09-13 13:09:03.549756

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: agm033713629).

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 agm033713629
data_agm033713629
_cell_length_a     5.61268
_cell_length_b     5.61268
_cell_length_c     4.56056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.82526
_cell_volume       127.05597
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.66651 0.33349 0.00000 1.00000
  Pt2 Pt 0.33349 0.66651 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
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