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LaInPt

Alexandria ALEX

Alex-ID: agm005673444 · Space group: Pmma (#51)

Basic Information

Formula
LaInPt
Alex-ID
agm005673444
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
442.20
ų
Cell a
4.0780
Å
Cell b
7.8648
Å
Cell c
13.7874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInPt
La
6.00 · 33.3%
In
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.9380
eV/atom
Corrected total energy
-99.5942
eV
Raw total energy
-99.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
11.5683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

LaInPt

Computed at

2023-06-17 17:02:13.107030

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: agm005673444).

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 agm005673444
data_agm005673444
_cell_length_a     4.07802
_cell_length_b     7.86481
_cell_length_c     13.78742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.20153
_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 0.23200 0.95496 1.00000
  La2 La 0.00000 0.76800 0.04504 1.00000
  La3 La 0.00000 0.23200 0.54504 1.00000
  La4 La 0.00000 0.76800 0.45496 1.00000
  La5 La 0.00000 0.14520 0.25000 1.00000
  La6 La 0.00000 0.85480 0.75000 1.00000
  In1 In 0.50000 0.43147 0.12141 1.00000
  In2 In 0.50000 0.56853 0.87859 1.00000
  In3 In 0.50000 0.43147 0.37859 1.00000
  In4 In 0.50000 0.56853 0.62141 1.00000
  In5 In 0.50000 0.79701 0.25000 1.00000
  In6 In 0.50000 0.20299 0.75000 1.00000
  Pt1 Pt 0.50000 0.06183 0.09920 1.00000
  Pt2 Pt 0.50000 0.93817 0.90080 1.00000
  Pt3 Pt 0.50000 0.06183 0.40080 1.00000
  Pt4 Pt 0.50000 0.93817 0.59920 1.00000
  Pt5 Pt 0.00000 0.55003 0.25000 1.00000
  Pt6 Pt 0.00000 0.44997 0.75000 1.00000
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