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Ba3Li7Pt4

Alexandria ALEX

Alex-ID: agm005695344 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Li7Pt4
Alex-ID
agm005695344
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.87
ų
Cell a
4.4132
Å
Cell b
8.7251
Å
Cell c
8.9471
Å
α angle
72.81
°
β angle
75.72
°
γ angle
75.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li7Pt4
Ba
3.00 · 21.4%
Li
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.4535
eV/atom
Corrected total energy
-49.8663
eV
Raw total energy
-49.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Li15Pt4 Li2Pt Ba2Pt

Computed at

2023-06-29 16:38:14.732643

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: agm005695344).

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 agm005695344
data_agm005695344
_cell_length_a     4.41318
_cell_length_b     8.72514
_cell_length_c     8.94712
_cell_angle_alpha  72.80822
_cell_angle_beta   75.72204
_cell_angle_gamma  75.35078
_cell_volume       312.86888
_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 0.30355 0.17972 0.21318 1.00000
  Ba2 Ba 0.69645 0.82028 0.78682 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.31748 0.85804 0.50699 1.00000
  Li2 Li 0.48960 0.23895 0.78185 1.00000
  Li3 Li 0.83261 0.41343 0.92136 1.00000
  Li4 Li 0.68251 0.14196 0.49301 1.00000
  Li5 Li 0.16739 0.58657 0.07864 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.51040 0.76105 0.21815 1.00000
  Pt1 Pt 0.66259 0.44792 0.22690 1.00000
  Pt2 Pt 0.33741 0.55208 0.77310 1.00000
  Pt3 Pt 0.89630 0.89159 0.31580 1.00000
  Pt4 Pt 0.10370 0.10841 0.68420 1.00000
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