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SrMn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007996869 · Space group: Cmcm (#63)

Basic Information

Formula
SrMn(H3Ir)2
Alex-ID
agm007996869
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.11
ų
Cell a
7.3381
Å
Cell b
7.3381
Å
Cell c
4.4526
Å
α angle
89.99
°
β angle
89.99
°
γ angle
118.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn(H3Ir)2
Sr
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.3403
eV/atom
Corrected total energy
-102.8460
eV
Raw total energy
-102.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
3.7856
Total magnetisation
8.4266
μB

Additional Information

Prototype ID

ABC2D6_1030_spg15

Decomposition

SrH6Ir Mn3Ir5 Mn5Ir3

Computed at

2024-03-10 18:18:15.335805

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: agm007996869).

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 agm007996869
data_agm007996869
_cell_length_a     7.33807
_cell_length_b     7.33807
_cell_length_c     4.45255
_cell_angle_alpha  89.98918
_cell_angle_beta   89.98918
_cell_angle_gamma  118.29713
_cell_volume       211.10669
_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
  Sr1 Sr 0.33397 0.66603 0.25000 1.00000
  Sr2 Sr 0.66603 0.33397 0.75000 1.00000
  Mn1 Mn 0.90683 0.09317 0.25000 1.00000
  Mn2 Mn 0.09317 0.90683 0.75000 1.00000
  H1 H 0.35421 0.00854 0.49942 1.00000
  H2 H 0.99146 0.64579 0.00058 1.00000
  H3 H 0.64579 0.99146 0.50058 1.00000
  H4 H 0.00854 0.35421 0.99942 1.00000
  H5 H 0.33925 0.33923 0.49978 1.00000
  H6 H 0.66077 0.66075 0.00022 1.00000
  H7 H 0.66075 0.66077 0.50022 1.00000
  H8 H 0.33923 0.33925 0.99978 1.00000
  H9 H 0.35407 0.00848 0.00021 1.00000
  H10 H 0.99152 0.64593 0.49979 1.00000
  H11 H 0.64593 0.99152 0.99979 1.00000
  H12 H 0.00848 0.35407 0.50021 1.00000
  Ir1 Ir 0.12829 0.27954 0.74988 1.00000
  Ir2 Ir 0.72046 0.87171 0.75012 1.00000
  Ir3 Ir 0.87171 0.72046 0.25012 1.00000
  Ir4 Ir 0.27954 0.12829 0.24988 1.00000
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