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Mg(H2Pt)3

Alexandria ALEX

Alex-ID: agm006541015 · Space group: C2 (#5)

Basic Information

Formula
Mg(H2Pt)3
Alex-ID
agm006541015
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.54
ų
Cell a
4.8183
Å
Cell b
5.0680
Å
Cell c
4.9409
Å
α angle
89.86
°
β angle
59.20
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H2Pt)3
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.1884
eV/atom
Corrected total energy
-41.1811
eV
Raw total energy
-41.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4840
eV
DOS at Fermi level
1.2246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

MgH6Pt H3Pt MgPt3

Computed at

2024-02-28 13:25:26.694098

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: agm006541015).

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 agm006541015
data_agm006541015
_cell_length_a     4.81831
_cell_length_b     5.06795
_cell_length_c     4.94094
_cell_angle_alpha  89.85967
_cell_angle_beta   59.19941
_cell_angle_gamma  71.72781
_cell_volume       96.54331
_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 0.70046 0.14819 0.34263 1.00000
  H1 H 0.46705 0.81796 0.40499 1.00000
  H2 H 0.95880 0.42197 0.61052 1.00000
  H3 H 0.07085 0.74079 0.77985 1.00000
  H4 H 0.92973 0.48421 0.17694 1.00000
  H5 H 0.33350 0.55686 0.15112 1.00000
  H6 H 0.44132 0.87831 0.86926 1.00000
  Pt1 Pt 0.33997 0.23822 0.01551 1.00000
  Pt2 Pt 0.70087 0.65048 0.99156 1.00000
  Pt3 Pt 0.05746 0.06300 0.65763 1.00000
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