Navigation

HEAS Data Platform · Materials Science Database

Mg3(H4Pt)2

Alexandria ALEX

Alex-ID: agm006408034 · Space group: C2/m (#12)

Basic Information

Formula
Mg3(H4Pt)2
Alex-ID
agm006408034
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.57
ų
Cell a
5.0021
Å
Cell b
5.0021
Å
Cell c
5.3544
Å
α angle
83.34
°
β angle
83.34
°
γ angle
66.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(H4Pt)2
Mg
3.00 · 23.1%
H
8.00 · 61.5%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2226
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-44.9411
eV
Raw total energy
-44.9411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2525
eV
DOS at Fermi level
0.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_763_spg12

Decomposition

Mg4(HPt)3 Mg2H4Pt MgH6Pt

Computed at

2024-02-29 17:50:04.005113

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: agm006408034).

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 agm006408034
data_agm006408034
_cell_length_a     5.00205
_cell_length_b     5.00205
_cell_length_c     5.35440
_cell_angle_alpha  83.33510
_cell_angle_beta   83.33510
_cell_angle_gamma  66.39470
_cell_volume       121.57354
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.74674 0.25326 0.00000 1.00000
  Mg3 Mg 0.25326 0.74674 0.00000 1.00000
  H1 H 0.34075 0.34075 0.90295 1.00000
  H2 H 0.65925 0.65925 0.09705 1.00000
  H3 H 0.91863 0.91863 0.83522 1.00000
  H4 H 0.08137 0.08137 0.16478 1.00000
  H5 H 0.44537 0.92314 0.65619 1.00000
  H6 H 0.92314 0.44537 0.65619 1.00000
  H7 H 0.07686 0.55463 0.34381 1.00000
  H8 H 0.55463 0.07686 0.34381 1.00000
  Pt1 Pt 0.67360 0.67360 0.41630 1.00000
  Pt2 Pt 0.32640 0.32640 0.58370 1.00000
Get direct link