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Mg3H6Pt

Alexandria ALEX

Alex-ID: agm091136870 · Space group: Cm (#8)

Basic Information

Formula
Mg3H6Pt
Alex-ID
agm091136870
Elements
3
Sites
20
Space group
Cm (#8)
Crystal system
monoclinic
Volume
196.43
ų
Cell a
4.6613
Å
Cell b
6.6590
Å
Cell c
6.6593
Å
α angle
108.12
°
β angle
90.67
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H6Pt
Mg
6.00 · 30.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-66.4675
eV
Raw total energy
-66.4674
eV

Electronic Structure

Indirect band gap
0.6860
eV
Direct band gap
1.3918
eV
DOS at Fermi level
-0.0435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_3064_spg8

Decomposition

Mg2H4Pt MgH2

Computed at

2025-05-27 03:14:12

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: agm091136870).

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 agm091136870
data_agm091136870
_cell_length_a     4.66131
_cell_length_b     6.65896
_cell_length_c     6.65931
_cell_angle_alpha  108.12366
_cell_angle_beta   90.67466
_cell_angle_gamma  89.32298
_cell_volume       196.42569
_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
  Mg1 Mg 0.96171 0.56772 0.85814 1.00000
  Mg2 Mg 0.44479 0.38412 0.15225 1.00000
  Mg3 Mg 0.96176 0.14189 0.43232 1.00000
  Mg4 Mg 0.44468 0.84776 0.61592 1.00000
  Mg5 Mg 0.41912 0.89279 0.10725 1.00000
  Mg6 Mg 0.92192 0.09728 0.90275 1.00000
  H1 H 0.17359 0.83194 0.84169 1.00000
  H2 H 0.67958 0.14044 0.17501 1.00000
  H3 H 0.17368 0.15835 0.16807 1.00000
  H4 H 0.67951 0.82501 0.85965 1.00000
  H5 H 0.86927 0.46774 0.18086 1.00000
  H6 H 0.48354 0.50833 0.91280 1.00000
  H7 H 0.86895 0.81862 0.53224 1.00000
  H8 H 0.48370 0.08718 0.49166 1.00000
  H9 H 0.86583 0.83614 0.16407 1.00000
  H10 H 0.20760 0.39659 0.60342 1.00000
  H11 H 0.25873 0.57979 0.42017 1.00000
  H12 H 0.70432 0.42124 0.57880 1.00000
  Pt1 Pt 0.04533 0.70398 0.29601 1.00000
  Pt2 Pt 0.48995 0.29308 0.70691 1.00000
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