Mn2NiH12(IO)6

Alexandria ALEX

Alex-ID: agm006307644 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula

Mn2NiH12(IO)6

Alex-ID

agm006307644

Elements

Sites

Space group

Immm (#71)

Crystal system

orthorhombic

Volume

528.85

Å³

Cell a

9.0144

Cell b

9.0144

Cell c

9.0144

α angle

125.24

β angle

106.64

γ angle

97.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2NiH12(IO)6

2.00 · 7.4%

1.00 · 3.7%

12.00 · 44.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0376

eV/atom

Formation energy

-1.0275

eV/atom

Corrected total energy

-129.7920

Raw total energy

-120.0526

Electronic Structure

Indirect band gap

3.0333

Direct band gap

3.0333

DOS at Fermi level

0.0000

Total magnetisation

11.9986

μB

Additional Information

Prototype ID

AB2C6D6E12_4_spg71

Decomposition

MnH4(IO)2 NiI2 H2O

Computed at

2024-07-21 10:27:27.232422

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: agm006307644).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006307644
data_agm006307644
_cell_length_a     9.01441
_cell_length_b     9.01441
_cell_length_c     9.01441
_cell_angle_alpha  125.23803
_cell_angle_beta   106.64458
_cell_angle_gamma  97.85066
_cell_volume       528.85408
_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 0.15516 0.15516 0.00000 1.00000
  Mn2 Mn 0.84484 0.84484 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.41724 0.31361 0.59926 1.00000
  H2 H 0.28565 0.68639 0.10363 1.00000
  H3 H 0.71435 0.81798 0.40074 1.00000
  H4 H 0.58276 0.18202 0.89637 1.00000
  H5 H 0.58276 0.68639 0.40074 1.00000
  H6 H 0.71435 0.31361 0.89637 1.00000
  H7 H 0.28565 0.18202 0.59926 1.00000
  H8 H 0.41724 0.81798 0.10363 1.00000
  H9 H 0.64718 0.22218 0.42500 1.00000
  H10 H 0.20281 0.77782 0.42500 1.00000
  H11 H 0.79719 0.22218 0.57500 1.00000
  H12 H 0.35282 0.77782 0.57500 1.00000
  I1 I 0.00000 0.25191 0.25191 1.00000
  I2 I 0.00000 0.74809 0.74809 1.00000
  I3 I 0.49869 0.30015 0.19853 1.00000
  I4 I 0.89838 0.69985 0.19853 1.00000
  I5 I 0.10162 0.30015 0.80147 1.00000
  I6 I 0.50131 0.69985 0.80147 1.00000
  O1 O 0.36126 0.17637 0.53763 1.00000
  O2 O 0.36126 0.82363 0.18489 1.00000
  O3 O 0.63874 0.82363 0.46237 1.00000
  O4 O 0.63874 0.17637 0.81511 1.00000
  O5 O 0.67462 0.17462 0.50000 1.00000
  O6 O 0.32538 0.82538 0.50000 1.00000

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