Navigation

HEAS Data Platform · Materials Science Database

Mn2H5Pt3

Alexandria ALEX

Alex-ID: agm006345862 · Space group: P-1 (#2)

Basic Information

Formula
Mn2H5Pt3
Alex-ID
agm006345862
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
201.13
ų
Cell a
5.4635
Å
Cell b
5.6146
Å
Cell c
6.9303
Å
α angle
84.34
°
β angle
75.77
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H5Pt3
Mn
4.00 · 20.0%
H
10.00 · 50.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
-0.0685
eV/atom
Corrected total energy
-106.9729
eV
Raw total energy
-106.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
4.8090
Total magnetisation
16.6592
μB

Additional Information

Prototype ID

A2B3C5_694_spg2

Decomposition

H10Pt Mn3Pt5 MnPt

Computed at

2024-02-24 14:28:02

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: agm006345862).

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 agm006345862
data_agm006345862
_cell_length_a     5.46347
_cell_length_b     5.61464
_cell_length_c     6.93029
_cell_angle_alpha  84.33697
_cell_angle_beta   75.77080
_cell_angle_gamma  77.74336
_cell_volume       201.12755
_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 0.91190 0.98533 0.28150 1.00000
  Mn2 Mn 0.08810 0.01467 0.71850 1.00000
  Mn3 Mn 0.33920 0.39701 0.35102 1.00000
  Mn4 Mn 0.66080 0.60299 0.64898 1.00000
  H1 H 0.45885 0.32978 0.85087 1.00000
  H2 H 0.54115 0.67022 0.14913 1.00000
  H3 H 0.84307 0.88304 0.61895 1.00000
  H4 H 0.28105 0.67878 0.54361 1.00000
  H5 H 0.15693 0.11696 0.38105 1.00000
  H6 H 0.71895 0.32122 0.45639 1.00000
  H7 H 0.97852 0.27702 0.08793 1.00000
  H8 H 0.02148 0.72298 0.91207 1.00000
  H9 H 0.55371 0.10663 0.15070 1.00000
  H10 H 0.44629 0.89337 0.84930 1.00000
  Pt1 Pt 0.27666 0.70911 0.02971 1.00000
  Pt2 Pt 0.72334 0.29089 0.97029 1.00000
  Pt3 Pt 0.57455 0.10770 0.65093 1.00000
  Pt4 Pt 0.42545 0.89230 0.34907 1.00000
  Pt5 Pt 0.13167 0.48678 0.73161 1.00000
  Pt6 Pt 0.86833 0.51322 0.26839 1.00000
Get direct link