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Li2V2Pt7

Alexandria ALEX

Alex-ID: agm003322285 · Space group: C2/m (#12)

Basic Information

Formula
Li2V2Pt7
Alex-ID
agm003322285
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.26
ų
Cell a
6.1813
Å
Cell b
4.7335
Å
Cell c
6.1813
Å
α angle
84.74
°
β angle
99.15
°
γ angle
95.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2Pt7
Li
2.00 · 18.2%
V
2.00 · 18.2%
Pt
7.00 · 63.6%

Energy & Stability

Energy above hull
0.4362
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-65.9215
eV
Raw total energy
-65.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.0307
Total magnetisation
2.8034
μB

Additional Information

Prototype ID

A2B2C7_255_spg12

Decomposition

VPt2 LiVPt6 LiPt

Computed at

2022-01-29 11:56:00.307387

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: agm003322285).

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 agm003322285
data_agm003322285
_cell_length_a     6.18130
_cell_length_b     4.73353
_cell_length_c     6.18130
_cell_angle_alpha  84.73883
_cell_angle_beta   99.14823
_cell_angle_gamma  95.26117
_cell_volume       177.26038
_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 0.74734 0.26277 0.25266 1.00000
  Li2 Li 0.25266 0.73723 0.74734 1.00000
  V1 V 0.78021 0.50000 0.78021 1.00000
  V2 V 0.21979 0.50000 0.21979 1.00000
  Pt1 Pt 0.03001 0.24218 0.60078 1.00000
  Pt2 Pt 0.60078 0.75782 0.03001 1.00000
  Pt3 Pt 0.96999 0.75782 0.39922 1.00000
  Pt4 Pt 0.39922 0.24218 0.96999 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
  Pt6 Pt 0.54701 0.76977 0.45299 1.00000
  Pt7 Pt 0.45299 0.23023 0.54701 1.00000
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