Navigation

HEAS Data Platform · Materials Science Database

Mg2H4Pt3

Alexandria ALEX

Alex-ID: agm006374367 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg2H4Pt3
Alex-ID
agm006374367
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.50
ų
Cell a
3.1691
Å
Cell b
3.1691
Å
Cell c
11.0946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H4Pt3
Mg
2.00 · 22.2%
H
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
-0.1747
eV/atom
Corrected total energy
-35.9847
eV
Raw total energy
-35.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1822_spg164

Decomposition

MgH6Pt MgPt2 MgPt

Computed at

2024-01-29 00:15:00.453604

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: agm006374367).

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 agm006374367
data_agm006374367
_cell_length_a     3.16912
_cell_length_b     3.16912
_cell_length_c     11.09456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.49772
_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 0.33333 0.66667 0.20417 1.00000
  Mg2 Mg 0.66667 0.33333 0.79583 1.00000
  H1 H 0.66667 0.33333 0.06899 1.00000
  H2 H 0.00000 0.00000 0.62274 1.00000
  H3 H 0.00000 0.00000 0.37726 1.00000
  H4 H 0.33333 0.66667 0.93101 1.00000
  Pt1 Pt 0.33333 0.66667 0.60931 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66667 0.33333 0.39069 1.00000
Get direct link