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Tm2Ti3Pt2

Alexandria ALEX

Alex-ID: agm008907214 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ti3Pt2
Alex-ID
agm008907214
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.26
ų
Cell a
5.7310
Å
Cell b
5.7310
Å
Cell c
6.7495
Å
α angle
67.13
°
β angle
67.13
°
γ angle
45.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ti3Pt2
Tm
2.00 · 28.6%
Ti
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.6244
eV/atom
Corrected total energy
-49.1745
eV
Raw total energy
-49.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.4370
Total magnetisation
1.1676
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tm2Pt Ti3Pt

Computed at

2024-06-28 01:25:41.733333

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: agm008907214).

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 agm008907214
data_agm008907214
_cell_length_a     5.73102
_cell_length_b     5.73102
_cell_length_c     6.74951
_cell_angle_alpha  67.12950
_cell_angle_beta   67.12950
_cell_angle_gamma  45.02188
_cell_volume       142.26210
_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
  Tm1 Tm 0.85670 0.85670 0.28368 1.00000
  Tm2 Tm 0.14330 0.14330 0.71632 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.62916 0.62916 0.06003 1.00000
  Ti3 Ti 0.37084 0.37084 0.93997 1.00000
  Pt1 Pt 0.86148 0.86148 0.72052 1.00000
  Pt2 Pt 0.13852 0.13852 0.27948 1.00000
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