MnH12(ClO7)2

Alexandria ALEX

Alex-ID: agm006397609 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

MnH12(ClO7)2

Alex-ID

agm006397609

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

335.57

Å³

Cell a

7.6426

Cell b

7.6426

Cell c

6.6339

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnH12(ClO7)2

1.00 · 3.4%

12.00 · 41.4%

2.00 · 6.9%

14.00 · 48.3%

Energy & Stability

Energy above hull

0.0067

eV/atom

Formation energy

-1.1816

eV/atom

Corrected total energy

-154.2340

Raw total energy

-142.7211

Electronic Structure

Indirect band gap

4.2019

Direct band gap

4.2285

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C12D14_1_spg147

Decomposition

H7ClO7 MnO2 H2O ClO2

Computed at

2024-11-09 21:52:06.370143

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: agm006397609).

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 agm006397609
data_agm006397609
_cell_length_a     7.64258
_cell_length_b     7.64258
_cell_length_c     6.63388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.56591
_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 0.00000 1.00000
  H1 H 0.06793 0.72338 0.23235 1.00000
  H2 H 0.27662 0.34456 0.23235 1.00000
  H3 H 0.65544 0.93207 0.23235 1.00000
  H4 H 0.27662 0.93207 0.23235 1.00000
  H5 H 0.06793 0.34456 0.23235 1.00000
  H6 H 0.65544 0.72338 0.23235 1.00000
  H7 H 0.93207 0.27662 0.76765 1.00000
  H8 H 0.72338 0.65544 0.76765 1.00000
  H9 H 0.34456 0.06793 0.76765 1.00000
  H10 H 0.72338 0.06793 0.76765 1.00000
  H11 H 0.93207 0.65544 0.76765 1.00000
  H12 H 0.34456 0.27662 0.76765 1.00000
  Cl1 Cl 0.33333 0.66667 0.66407 1.00000
  Cl2 Cl 0.66667 0.33333 0.33593 1.00000
  O1 O 0.33333 0.66667 0.44530 1.00000
  O2 O 0.66667 0.33333 0.55470 1.00000
  O3 O 0.43740 0.87481 0.73999 1.00000
  O4 O 0.12519 0.56260 0.73999 1.00000
  O5 O 0.43740 0.56260 0.73999 1.00000
  O6 O 0.56260 0.12519 0.26001 1.00000
  O7 O 0.87481 0.43740 0.26001 1.00000
  O8 O 0.56260 0.43740 0.26001 1.00000
  O9 O 0.13665 0.86335 0.18500 1.00000
  O10 O 0.13665 0.27329 0.18500 1.00000
  O11 O 0.72671 0.86335 0.18500 1.00000
  O12 O 0.86335 0.13665 0.81500 1.00000
  O13 O 0.86335 0.72671 0.81500 1.00000
  O14 O 0.27329 0.13665 0.81500 1.00000

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