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Ba2Li3Pt2

Alexandria ALEX

Alex-ID: agm003309409 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Li3Pt2
Alex-ID
agm003309409
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.74
ų
Cell a
4.3796
Å
Cell b
6.1651
Å
Cell c
7.7064
Å
α angle
114.85
°
β angle
90.00
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3Pt2
Ba
2.00 · 28.6%
Li
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.4582
eV/atom
Corrected total energy
-24.9706
eV
Raw total energy
-24.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Li15Pt4 Li2Pt Ba2Pt

Computed at

2022-02-03 17:34:47.118421

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: agm003309409).

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 agm003309409
data_agm003309409
_cell_length_a     4.37958
_cell_length_b     6.16507
_cell_length_c     7.70637
_cell_angle_alpha  114.85254
_cell_angle_beta   90.00000
_cell_angle_gamma  110.80527
_cell_volume       173.73957
_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
  Ba1 Ba 0.86568 0.73135 0.22633 1.00000
  Ba2 Ba 0.13432 0.26865 0.77367 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.66662 0.33324 0.42365 1.00000
  Li3 Li 0.33338 0.66676 0.57635 1.00000
  Pt1 Pt 0.86002 0.72004 0.80297 1.00000
  Pt2 Pt 0.13998 0.27996 0.19703 1.00000
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