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MnH8Ir5

Alexandria ALEX

Alex-ID: agm006830688 · Space group: P1 (#1)

Basic Information

Formula
MnH8Ir5
Alex-ID
agm006830688
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
124.49
ų
Cell a
4.7165
Å
Cell b
5.6737
Å
Cell c
4.9049
Å
α angle
107.08
°
β angle
89.61
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH8Ir5
Mn
1.00 · 7.1%
H
8.00 · 57.1%
Ir
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-77.5426
eV
Raw total energy
-77.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.5592
Total magnetisation
3.2059
μB

Additional Information

Prototype ID

AB5C8_489_spg1

Decomposition

MnIr7 H2 MnIr3

Computed at

2024-03-16 04:54:07.743885

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: agm006830688).

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 agm006830688
data_agm006830688
_cell_length_a     4.71654
_cell_length_b     5.67372
_cell_length_c     4.90487
_cell_angle_alpha  107.07793
_cell_angle_beta   89.61086
_cell_angle_gamma  96.96064
_cell_volume       124.48631
_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 0.22002 0.46725 0.65148 1.00000
  H1 H 0.58451 0.33845 0.56774 1.00000
  H2 H 0.18186 0.83479 0.77987 1.00000
  H3 H 0.88791 0.00125 0.13152 1.00000
  H4 H 0.27943 0.56179 0.06591 1.00000
  H5 H 0.71987 0.69861 0.87539 1.00000
  H6 H 0.38785 0.22107 0.11735 1.00000
  H7 H 0.76827 0.48354 0.12523 1.00000
  H8 H 0.09149 0.16034 0.73254 1.00000
  Ir1 Ir 0.78989 0.08667 0.49250 1.00000
  Ir2 Ir 0.75350 0.61436 0.50381 1.00000
  Ir3 Ir 0.51268 0.94138 0.94551 1.00000
  Ir4 Ir 0.04812 0.30736 0.10115 1.00000
  Ir5 Ir 0.28193 0.80512 0.40267 1.00000
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