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SrMn(H2Ir)2

Alexandria ALEX

Alex-ID: agm007127948 · Space group: C2/m (#12)

Basic Information

Formula
SrMn(H2Ir)2
Alex-ID
agm007127948
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.30
ų
Cell a
4.4517
Å
Cell b
4.4508
Å
Cell c
6.1271
Å
α angle
90.21
°
β angle
110.58
°
γ angle
120.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn(H2Ir)2
Sr
1.00 · 12.5%
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-0.2997
eV/atom
Corrected total energy
-43.9375
eV
Raw total energy
-43.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0902
eV
DOS at Fermi level
1.7103
Total magnetisation
2.9464
μB

Additional Information

Prototype ID

ABC2D4_44_spg5

Decomposition

Mn3Ir5 Mn5Ir3 Sr3(H6Ir)2

Computed at

2024-06-24 12:05:07.439313

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: agm007127948).

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 agm007127948
data_agm007127948
_cell_length_a     4.45168
_cell_length_b     4.45081
_cell_length_c     6.12709
_cell_angle_alpha  90.20753
_cell_angle_beta   110.57611
_cell_angle_gamma  120.59033
_cell_volume       95.29663
_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 0.67347 0.43752 0.51415 1.00000
  Mn1 Mn 0.67322 0.93751 0.01404 1.00000
  H1 H 0.32761 0.52918 0.74363 1.00000
  H2 H 0.53384 0.86191 0.28493 1.00000
  H3 H 0.81289 0.01302 0.74330 1.00000
  H4 H 0.01931 0.34581 0.28460 1.00000
  Ir1 Ir 0.06293 0.64257 0.10939 1.00000
  Ir2 Ir 0.28379 0.23247 0.91890 1.00000
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