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La4InPt2

Alexandria ALEX

Alex-ID: agm096545844 · Space group: Cm (#8)

Basic Information

Formula
La4InPt2
Alex-ID
agm096545844
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
211.87
ų
Cell a
5.8891
Å
Cell b
4.6218
Å
Cell c
9.0565
Å
α angle
104.74
°
β angle
63.69
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4InPt2
La
4.00 · 57.1%
In
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-39.7580
eV
Raw total energy
-39.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

La4Pt3 La11In9Pt4 La7Pt3

Computed at

2025-04-10 21:00:53

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: agm096545844).

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 agm096545844
data_agm096545844
_cell_length_a     5.88908
_cell_length_b     4.62185
_cell_length_c     9.05653
_cell_angle_alpha  104.74039
_cell_angle_beta   63.68890
_cell_angle_gamma  89.98746
_cell_volume       211.87146
_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 0.43154 0.56295 0.76824 1.00000
  La2 La 0.10130 0.79221 0.22844 1.00000
  La3 La 0.97829 0.02272 0.68715 1.00000
  La4 La 0.56038 0.32640 0.29591 1.00000
  In1 In 0.78285 0.67276 0.98800 1.00000
  Pt1 Pt 0.08947 0.18357 0.01054 1.00000
  Pt2 Pt 0.55618 0.93939 0.52171 1.00000
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