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Li2MgH6Pt

Alexandria ALEX

Alex-ID: agm007405969 · Space group: C2 (#5)

Basic Information

Formula
Li2MgH6Pt
Alex-ID
agm007405969
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.32
ų
Cell a
4.7497
Å
Cell b
4.8394
Å
Cell c
6.1938
Å
α angle
117.47
°
β angle
129.32
°
γ angle
79.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgH6Pt
Li
2.00 · 20.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.2862
eV/atom
Corrected total energy
-33.8109
eV
Raw total energy
-33.8109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2699
eV
DOS at Fermi level
1.3573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_41_spg1

Decomposition

Mg2Pt Li2H6Pt MgH2 LiH

Computed at

2024-02-09 14:22:36

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: agm007405969).

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 agm007405969
data_agm007405969
_cell_length_a     4.74968
_cell_length_b     4.83939
_cell_length_c     6.19380
_cell_angle_alpha  117.46571
_cell_angle_beta   129.32008
_cell_angle_gamma  79.84634
_cell_volume       96.31959
_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 0.63374 0.26363 0.58392 1.00000
  Li2 Li 0.31516 0.08320 0.76502 1.00000
  Mg1 Mg 0.68414 0.71906 0.13395 1.00000
  H1 H 0.56332 0.71053 0.72481 1.00000
  H2 H 0.86894 0.87058 0.57703 1.00000
  H3 H 0.39936 0.12798 0.13777 1.00000
  H4 H 0.78703 0.27249 0.97840 1.00000
  H5 H 0.11272 0.99512 0.30232 1.00000
  H6 H 0.14700 0.54806 0.85730 1.00000
  Pt1 Pt 0.98757 0.91330 0.93742 1.00000
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