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Mn3(H4Ir)2

Alexandria ALEX

Alex-ID: agm006409336 · Space group: C2/m (#12)

Basic Information

Formula
Mn3(H4Ir)2
Alex-ID
agm006409336
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.77
ų
Cell a
4.7693
Å
Cell b
4.7693
Å
Cell c
4.9780
Å
α angle
76.13
°
β angle
76.13
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(H4Ir)2
Mn
3.00 · 23.1%
H
8.00 · 61.5%
Ir
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-70.5987
eV
Raw total energy
-70.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.3609
Total magnetisation
10.7576
μB

Additional Information

Prototype ID

A2B3C8_40_spg12

Decomposition

MnH2 Mn3Ir5 H2

Computed at

2024-02-29 18:30:31.978846

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: agm006409336).

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 agm006409336
data_agm006409336
_cell_length_a     4.76931
_cell_length_b     4.76931
_cell_length_c     4.97798
_cell_angle_alpha  76.13445
_cell_angle_beta   76.13445
_cell_angle_gamma  65.51383
_cell_volume       98.77437
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.74678 0.25322 0.00000 1.00000
  Mn3 Mn 0.25322 0.74678 0.00000 1.00000
  H1 H 0.35901 0.35901 0.92427 1.00000
  H2 H 0.64099 0.64099 0.07573 1.00000
  H3 H 0.90923 0.90923 0.86607 1.00000
  H4 H 0.09077 0.09077 0.13393 1.00000
  H5 H 0.51672 0.91733 0.70028 1.00000
  H6 H 0.91733 0.51672 0.70028 1.00000
  H7 H 0.08267 0.48328 0.29972 1.00000
  H8 H 0.48328 0.08267 0.29972 1.00000
  Ir1 Ir 0.67936 0.67936 0.40279 1.00000
  Ir2 Ir 0.32064 0.32064 0.59721 1.00000
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