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Mn3H6Pt

Alexandria ALEX

Alex-ID: agm007619764 · Space group: Cm (#8)

Basic Information

Formula
Mn3H6Pt
Alex-ID
agm007619764
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.88
ų
Cell a
4.1460
Å
Cell b
4.1460
Å
Cell c
5.1392
Å
α angle
66.18
°
β angle
66.18
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H6Pt
Mn
3.00 · 30.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.0278
eV/atom
Corrected total energy
-53.3127
eV
Raw total energy
-53.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
3.2652
Total magnetisation
9.0490
μB

Additional Information

Prototype ID

AB3C6_117_spg2

Decomposition

H10Pt MnH2 MnPt

Computed at

2024-03-15 22:10:02.981822

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: agm007619764).

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 agm007619764
data_agm007619764
_cell_length_a     4.14605
_cell_length_b     4.14605
_cell_length_c     5.13917
_cell_angle_alpha  66.17736
_cell_angle_beta   66.17736
_cell_angle_gamma  88.69847
_cell_volume       72.88063
_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 0.74693 0.25408 0.46855 1.00000
  Mn2 Mn 0.25408 0.74693 0.46855 1.00000
  Mn3 Mn 0.49870 0.49870 0.96784 1.00000
  H1 H 0.59367 0.59367 0.23206 1.00000
  H2 H 0.86869 0.86869 0.72087 1.00000
  H3 H 0.60401 0.60401 0.58647 1.00000
  H4 H 0.12457 0.62471 0.21540 1.00000
  H5 H 0.13269 0.13269 0.21538 1.00000
  H6 H 0.62471 0.12457 0.21540 1.00000
  Pt1 Pt 0.04939 0.04939 0.91390 1.00000
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