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Li3(TmPt)2

Alexandria ALEX

Alex-ID: agm009485064 · Space group: C2/m (#12)

Basic Information

Formula
Li3(TmPt)2
Alex-ID
agm009485064
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.85
ų
Cell a
5.2591
Å
Cell b
5.2591
Å
Cell c
7.2652
Å
α angle
71.10
°
β angle
71.10
°
γ angle
47.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TmPt)2
Li
3.00 · 42.9%
Tm
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.7130
eV/atom
Corrected total energy
-31.8516
eV
Raw total energy
-31.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

LiTmPt Li

Computed at

2024-05-04 11:37:10.692997

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: agm009485064).

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 agm009485064
data_agm009485064
_cell_length_a     5.25914
_cell_length_b     5.25914
_cell_length_c     7.26523
_cell_angle_alpha  71.09831
_cell_angle_beta   71.09831
_cell_angle_gamma  47.16653
_cell_volume       137.84777
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.64316 0.64316 0.56240 1.00000
  Li3 Li 0.35684 0.35684 0.43760 1.00000
  Tm1 Tm 0.85909 0.85909 0.79885 1.00000
  Tm2 Tm 0.14091 0.14091 0.20115 1.00000
  Pt1 Pt 0.83790 0.83790 0.19800 1.00000
  Pt2 Pt 0.16210 0.16210 0.80200 1.00000
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