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Li2Mg3Pt2

Alexandria ALEX

Alex-ID: agm005556752 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg3Pt2
Alex-ID
agm005556752
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.35
ų
Cell a
4.3090
Å
Cell b
5.1514
Å
Cell c
5.5313
Å
α angle
87.08
°
β angle
90.00
°
γ angle
114.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3Pt2
Li
2.00 · 28.6%
Mg
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.5330
eV/atom
Corrected total energy
-24.5184
eV
Raw total energy
-24.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1452
eV
DOS at Fermi level
2.8485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

LiMg3Pt2 LiMg2Pt Li2Pt

Computed at

2023-06-09 07:19:33.366132

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: agm005556752).

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 agm005556752
data_agm005556752
_cell_length_a     4.30901
_cell_length_b     5.15143
_cell_length_c     5.53130
_cell_angle_alpha  87.08349
_cell_angle_beta   90.00000
_cell_angle_gamma  114.72315
_cell_volume       111.35214
_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 0.87297 0.74593 0.54083 1.00000
  Li2 Li 0.12703 0.25407 0.45917 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.69548 0.39096 0.18431 1.00000
  Mg3 Mg 0.30452 0.60904 0.81569 1.00000
  Pt1 Pt 0.59928 0.19855 0.71719 1.00000
  Pt2 Pt 0.40072 0.80145 0.28281 1.00000
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