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Ti2Ga3Pt2

Alexandria ALEX

Alex-ID: agm009658932 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Ga3Pt2
Alex-ID
agm009658932
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.34
ų
Cell a
4.9515
Å
Cell b
4.9515
Å
Cell c
6.5219
Å
α angle
87.69
°
β angle
87.69
°
γ angle
43.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ga3Pt2
Ti
2.00 · 28.6%
Ga
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.6022
eV/atom
Corrected total energy
-41.2689
eV
Raw total energy
-41.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

TiGa2 TiGaPt Ga2Pt

Computed at

2024-04-20 05:06:17.899677

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: agm009658932).

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 agm009658932
data_agm009658932
_cell_length_a     4.95148
_cell_length_b     4.95148
_cell_length_c     6.52185
_cell_angle_alpha  87.69087
_cell_angle_beta   87.69087
_cell_angle_gamma  43.68579
_cell_volume       110.33732
_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
  Ti1 Ti 0.57238 0.57238 0.28422 1.00000
  Ti2 Ti 0.42762 0.42762 0.71578 1.00000
  Ga1 Ga 0.28455 0.28455 0.15493 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.71545 0.71545 0.84507 1.00000
  Pt1 Pt 0.14004 0.14004 0.57697 1.00000
  Pt2 Pt 0.85996 0.85996 0.42303 1.00000
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