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MnSn(H2Ir)4

Alexandria ALEX

Alex-ID: agm006830402 · Space group: R3m (#160)

Basic Information

Formula
MnSn(H2Ir)4
Alex-ID
agm006830402
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
140.43
ų
Cell a
6.0425
Å
Cell b
6.0425
Å
Cell c
6.0425
Å
α angle
55.70
°
β angle
55.70
°
γ angle
55.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn(H2Ir)4
Mn
1.00 · 7.1%
Sn
1.00 · 7.1%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3336
eV/atom
Formation energy
0.2413
eV/atom
Corrected total energy
-71.1562
eV
Raw total energy
-71.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.4475
Total magnetisation
3.8905
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

SnH2Ir H2 MnIr3

Computed at

2024-03-16 04:09:44.104008

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: agm006830402).

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 agm006830402
data_agm006830402
_cell_length_a     6.04246
_cell_length_b     6.04246
_cell_length_c     6.04246
_cell_angle_alpha  55.69853
_cell_angle_beta   55.69853
_cell_angle_gamma  55.69853
_cell_volume       140.43392
_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 0.99747 0.99747 0.99747 1.00000
  Sn1 Sn 0.63597 0.63597 0.63597 1.00000
  H1 H 0.76483 0.76483 0.15246 1.00000
  H2 H 0.76483 0.15246 0.76483 1.00000
  H3 H 0.15246 0.76483 0.76483 1.00000
  H4 H 0.77950 0.77950 0.77950 1.00000
  H5 H 0.24787 0.24787 0.74553 1.00000
  H6 H 0.24787 0.74553 0.24787 1.00000
  H7 H 0.74553 0.24787 0.24787 1.00000
  H8 H 0.22476 0.22476 0.22476 1.00000
  Ir1 Ir 0.45617 0.45617 0.45617 1.00000
  Ir2 Ir 0.99702 0.99702 0.48871 1.00000
  Ir3 Ir 0.99702 0.48871 0.99702 1.00000
  Ir4 Ir 0.48871 0.99702 0.99702 1.00000
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