Navigation

HEAS Data Platform · Materials Science Database

MgH8Pt2S

Alexandria ALEX

Alex-ID: agm007197900 · Space group: R-3 (#148)

Basic Information

Formula
MgH8Pt2S
Alex-ID
agm007197900
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
123.41
ų
Cell a
6.2976
Å
Cell b
6.2976
Å
Cell c
6.2976
Å
α angle
47.30
°
β angle
47.30
°
γ angle
47.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Pt2S
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3973
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-43.2138
eV
Raw total energy
-42.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2410
eV
DOS at Fermi level
2.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H3Pt H10Pt MgS

Computed at

2024-01-28 15:14:57.676553

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: agm007197900).

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 agm007197900
data_agm007197900
_cell_length_a     6.29759
_cell_length_b     6.29759
_cell_length_c     6.29759
_cell_angle_alpha  47.30356
_cell_angle_beta   47.30356
_cell_angle_gamma  47.30356
_cell_volume       123.40556
_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 0.00000 1.00000
  H1 H 0.77990 0.77990 0.77990 1.00000
  H2 H 0.46259 0.07243 0.65088 1.00000
  H3 H 0.22010 0.22010 0.22010 1.00000
  H4 H 0.07243 0.65088 0.46259 1.00000
  H5 H 0.92757 0.34912 0.53741 1.00000
  H6 H 0.65088 0.46259 0.07243 1.00000
  H7 H 0.34912 0.53741 0.92757 1.00000
  H8 H 0.53741 0.92757 0.34912 1.00000
  Pt1 Pt 0.68493 0.68493 0.68493 1.00000
  Pt2 Pt 0.31507 0.31507 0.31507 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
Get direct link