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Mg2H5Pt2

Alexandria ALEX

Alex-ID: agm007307640 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2H5Pt2
Alex-ID
agm007307640
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
180.16
ų
Cell a
8.1430
Å
Cell b
8.1430
Å
Cell c
8.1430
Å
α angle
145.25
°
β angle
143.96
°
γ angle
50.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Pt2
Mg
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.3203
eV/atom
Corrected total energy
-68.8935
eV
Raw total energy
-68.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

MgH6Pt MgPt

Computed at

2024-02-08 23:47:05

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: agm007307640).

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 agm007307640
data_agm007307640
_cell_length_a     8.14300
_cell_length_b     8.14300
_cell_length_c     8.14300
_cell_angle_alpha  145.24797
_cell_angle_beta   143.95746
_cell_angle_gamma  50.93459
_cell_volume       180.15566
_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 0.12217 0.66893 0.51055 1.00000
  Mg2 Mg 0.87783 0.38838 0.54676 1.00000
  Mg3 Mg 0.65838 0.16893 0.54676 1.00000
  Mg4 Mg 0.34162 0.88838 0.51055 1.00000
  H1 H 0.73751 0.14524 0.90671 1.00000
  H2 H 0.26249 0.16920 0.40773 1.00000
  H3 H 0.73853 0.64524 0.40773 1.00000
  H4 H 0.26147 0.66920 0.90671 1.00000
  H5 H 0.10641 0.15641 0.99756 1.00000
  H6 H 0.89359 0.89115 0.05000 1.00000
  H7 H 0.65885 0.65641 0.05000 1.00000
  H8 H 0.34115 0.39115 0.99756 1.00000
  H9 H 0.50438 0.04236 0.04674 1.00000
  H10 H 0.49562 0.54236 0.53799 1.00000
  Pt1 Pt 0.00000 0.90086 0.90086 1.00000
  Pt2 Pt 0.50000 0.40086 0.90086 1.00000
  Pt3 Pt 0.22343 0.30147 0.02490 1.00000
  Pt4 Pt 0.77657 0.80147 0.07805 1.00000
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