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LaTi2Pt3

Alexandria ALEX

Alex-ID: agm033658141 · Space group: P-3m1 (#164)

Basic Information

Formula
LaTi2Pt3
Alex-ID
agm033658141
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
239.40
ų
Cell a
4.4394
Å
Cell b
4.4394
Å
Cell c
14.0261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTi2Pt3
La
2.00 · 16.7%
Ti
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.9170
eV/atom
Corrected total energy
-88.9669
eV
Raw total energy
-88.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.6431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

TiPt LaPt

Computed at

2025-04-14 14:21:27

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: agm033658141).

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 agm033658141
data_agm033658141
_cell_length_a     4.43944
_cell_length_b     4.43944
_cell_length_c     14.02612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.40076
_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 0.33333 0.66667 0.18075 1.00000
  La2 La 0.66667 0.33333 0.81925 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.33333 0.66667 0.64084 1.00000
  Ti3 Ti 0.66667 0.33333 0.35916 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.95147 1.00000
  Pt2 Pt 0.66667 0.33333 0.55365 1.00000
  Pt3 Pt 0.00000 0.00000 0.31787 1.00000
  Pt4 Pt 0.00000 0.00000 0.68213 1.00000
  Pt5 Pt 0.33333 0.66667 0.44635 1.00000
  Pt6 Pt 0.66667 0.33333 0.04853 1.00000
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