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MnH7Ir4

Alexandria ALEX

Alex-ID: agm007337261 · Space group: Cm (#8)

Basic Information

Formula
MnH7Ir4
Alex-ID
agm007337261
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.23
ų
Cell a
5.1910
Å
Cell b
5.1910
Å
Cell c
7.9285
Å
α angle
76.60
°
β angle
76.60
°
γ angle
30.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH7Ir4
Mn
1.00 · 8.3%
H
7.00 · 58.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.1513
eV/atom
Corrected total energy
-65.4762
eV
Raw total energy
-65.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
4.8165
Total magnetisation
3.5717
μB

Additional Information

Prototype ID

AB4C7_105_spg12

Decomposition

MnIr7 H2 MnIr3

Computed at

2024-03-26 07:01:37.797494

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: agm007337261).

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 agm007337261
data_agm007337261
_cell_length_a     5.19100
_cell_length_b     5.19100
_cell_length_c     7.92852
_cell_angle_alpha  76.60021
_cell_angle_beta   76.60021
_cell_angle_gamma  30.81248
_cell_volume       106.22694
_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 0.99918 0.99918 0.04718 1.00000
  H1 H 0.08631 0.08631 0.29173 1.00000
  H2 H 0.90507 0.90507 0.71792 1.00000
  H3 H 0.86758 0.86758 0.45101 1.00000
  H4 H 0.12376 0.12376 0.56035 1.00000
  H5 H 0.74940 0.74940 0.28948 1.00000
  H6 H 0.54449 0.54449 0.87850 1.00000
  H7 H 0.23753 0.23753 0.73376 1.00000
  Ir1 Ir 0.52508 0.52508 0.65907 1.00000
  Ir2 Ir 0.46420 0.46420 0.34749 1.00000
  Ir3 Ir 0.27490 0.27490 0.14631 1.00000
  Ir4 Ir 0.72250 0.72250 0.87719 1.00000
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