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MnH4PdPt2

Alexandria ALEX

Alex-ID: agm007117658 · Space group: Cm (#8)

Basic Information

Formula
MnH4PdPt2
Alex-ID
agm007117658
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.31
ų
Cell a
5.1839
Å
Cell b
5.1839
Å
Cell c
4.8863
Å
α angle
78.37
°
β angle
78.37
°
γ angle
36.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH4PdPt2
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-39.8440
eV
Raw total energy
-39.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.0801
Total magnetisation
4.0333
μB

Additional Information

Prototype ID

ABC2D4_345_spg1

Decomposition

MnPt2 H4Pd

Computed at

2024-05-29 06:20:45.808862

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: agm007117658).

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 agm007117658
data_agm007117658
_cell_length_a     5.18391
_cell_length_b     5.18391
_cell_length_c     4.88635
_cell_angle_alpha  78.37216
_cell_angle_beta   78.37216
_cell_angle_gamma  36.48763
_cell_volume       76.30508
_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 0.80051 0.80051 0.24379 1.00000
  H1 H 0.60088 0.60088 0.31266 1.00000
  H2 H 0.72701 0.72701 0.74251 1.00000
  H3 H 0.35373 0.35373 0.02810 1.00000
  H4 H 0.00792 0.00792 0.12809 1.00000
  Pd1 Pd 0.05020 0.05020 0.48709 1.00000
  Pt1 Pt 0.54745 0.54745 0.97580 1.00000
  Pt2 Pt 0.30414 0.30414 0.69491 1.00000
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