Navigation

HEAS Data Platform · Materials Science Database

MnSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007752858 · Space group: P-1 (#2)

Basic Information

Formula
MnSi(H4Pt)2
Alex-ID
agm007752858
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.80
ų
Cell a
4.2070
Å
Cell b
4.3321
Å
Cell c
7.2736
Å
α angle
61.49
°
β angle
79.29
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi(H4Pt)2
Mn
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-52.3670
eV
Raw total energy
-52.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
2.0953
Total magnetisation
4.1810
μB

Additional Information

Prototype ID

ABC2D8_23_spg2

Decomposition

Mn4H3 MnPt SiH20 SiPt2

Computed at

2024-02-09 13:00:30

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: agm007752858).

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 agm007752858
data_agm007752858
_cell_length_a     4.20699
_cell_length_b     4.33205
_cell_length_c     7.27357
_cell_angle_alpha  61.49479
_cell_angle_beta   79.28603
_cell_angle_gamma  63.08949
_cell_volume       103.79936
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  H1 H 0.21369 0.97176 0.59516 1.00000
  H2 H 0.36473 0.48030 0.13994 1.00000
  H3 H 0.78631 0.02824 0.40484 1.00000
  H4 H 0.85768 0.54913 0.11341 1.00000
  H5 H 0.14232 0.45087 0.88659 1.00000
  H6 H 0.33514 0.99413 0.18863 1.00000
  H7 H 0.66486 0.00587 0.81137 1.00000
  H8 H 0.63527 0.51970 0.86006 1.00000
  Pt1 Pt 0.55941 0.52134 0.29818 1.00000
  Pt2 Pt 0.44059 0.47866 0.70182 1.00000
Get direct link