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Mn(H2Pt3)2

Alexandria ALEX

Alex-ID: agm006502452 · Space group: P1 (#1)

Basic Information

Formula
Mn(H2Pt3)2
Alex-ID
agm006502452
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.13
ų
Cell a
4.9142
Å
Cell b
5.0454
Å
Cell c
6.9114
Å
α angle
117.55
°
β angle
116.36
°
γ angle
96.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(H2Pt3)2
Mn
1.00 · 9.1%
H
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-58.8474
eV
Raw total energy
-58.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.4064
Total magnetisation
4.4712
μB

Additional Information

Prototype ID

AB4C6_849_spg1

Decomposition

H3Pt MnPt3 Pt

Computed at

2024-05-29 07:04:08.277070

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: agm006502452).

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 agm006502452
data_agm006502452
_cell_length_a     4.91416
_cell_length_b     5.04543
_cell_length_c     6.91144
_cell_angle_alpha  117.55064
_cell_angle_beta   116.35846
_cell_angle_gamma  96.93667
_cell_volume       124.13447
_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 0.94577 0.06073 0.10768 1.00000
  H1 H 0.08080 0.69673 0.10046 1.00000
  H2 H 0.03162 0.87791 0.65985 1.00000
  H3 H 0.42352 0.83324 0.94166 1.00000
  H4 H 0.50176 0.89311 0.64592 1.00000
  Pt1 Pt 0.77301 0.30370 0.79888 1.00000
  Pt2 Pt 0.37068 0.21735 0.97517 1.00000
  Pt3 Pt 0.51877 0.91137 0.25012 1.00000
  Pt4 Pt 0.62346 0.57602 0.51672 1.00000
  Pt5 Pt 0.18530 0.41323 0.63939 1.00000
  Pt6 Pt 0.04540 0.71657 0.36425 1.00000
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