Navigation

HEAS Data Platform · Materials Science Database

MgH5Pt4

Alexandria ALEX

Alex-ID: agm006504297 · Space group: P1 (#1)

Basic Information

Formula
MgH5Pt4
Alex-ID
agm006504297
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.68
ų
Cell a
4.7944
Å
Cell b
5.0435
Å
Cell c
5.5705
Å
α angle
100.80
°
β angle
103.25
°
γ angle
121.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH5Pt4
Mg
1.00 · 10.0%
H
5.00 · 50.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.1761
eV/atom
Corrected total energy
-43.9061
eV
Raw total energy
-43.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_976_spg1

Decomposition

MgH6Pt H3Pt MgPt3

Computed at

2024-02-28 00:55:53.251761

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: agm006504297).

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 agm006504297
data_agm006504297
_cell_length_a     4.79436
_cell_length_b     5.04350
_cell_length_c     5.57046
_cell_angle_alpha  100.79513
_cell_angle_beta   103.24820
_cell_angle_gamma  121.61937
_cell_volume       103.68352
_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 0.03676 0.04687 0.78425 1.00000
  H1 H 0.53653 0.89926 0.03180 1.00000
  H2 H 0.72079 0.29552 0.56954 1.00000
  H3 H 0.08426 0.72516 0.47977 1.00000
  H4 H 0.60266 0.38924 0.13705 1.00000
  H5 H 0.16918 0.34435 0.34711 1.00000
  Pt1 Pt 0.25833 0.04395 0.36311 1.00000
  Pt2 Pt 0.79493 0.47914 0.89636 1.00000
  Pt3 Pt 0.45932 0.63540 0.21151 1.00000
  Pt4 Pt 0.33723 0.65141 0.68980 1.00000
Get direct link