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MnH8IrPt4

Alexandria ALEX

Alex-ID: agm006979720 · Space group: P1 (#1)

Basic Information

Formula
MnH8IrPt4
Alex-ID
agm006979720
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.95
ų
Cell a
5.4568
Å
Cell b
4.5675
Å
Cell c
6.6988
Å
α angle
68.46
°
β angle
92.90
°
γ angle
61.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH8IrPt4
Mn
1.00 · 7.1%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-67.9569
eV
Raw total energy
-67.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
3.2508
Total magnetisation
4.3158
μB

Additional Information

Prototype ID

ABC4D8_588_spg1

Decomposition

MnIr7 H10Pt H3Pt MnPt3

Computed at

2024-03-26 09:40:02.967981

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: agm006979720).

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 agm006979720
data_agm006979720
_cell_length_a     5.45685
_cell_length_b     4.56752
_cell_length_c     6.69876
_cell_angle_alpha  68.45668
_cell_angle_beta   92.90170
_cell_angle_gamma  61.36614
_cell_volume       130.94934
_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 0.90045 0.71782 0.68828 1.00000
  H1 H 0.08788 0.10730 0.13953 1.00000
  H2 H 0.64747 0.93796 0.88970 1.00000
  H3 H 0.68326 0.15166 0.13074 1.00000
  H4 H 0.29946 0.66199 0.56811 1.00000
  H5 H 0.51680 0.24963 0.40671 1.00000
  H6 H 0.14818 0.59430 0.08633 1.00000
  H7 H 0.99480 0.18163 0.68321 1.00000
  H8 H 0.83807 0.42876 0.29626 1.00000
  Ir1 Ir 0.88095 0.07283 0.94719 1.00000
  Pt1 Pt 0.14927 0.43168 0.37980 1.00000
  Pt2 Pt 0.36576 0.13890 0.04876 1.00000
  Pt3 Pt 0.36526 0.79782 0.76752 1.00000
  Pt4 Pt 0.62237 0.52773 0.46786 1.00000
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