NiH12(BrO7)2

Alexandria ALEX

Alex-ID: agm005286525 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NiH12(BrO7)2

Alex-ID

agm005286525

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

351.17

Å³

Cell a

6.7241

Cell b

8.5340

Cell c

6.6551

α angle

109.90

β angle

80.86

γ angle

100.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH12(BrO7)2

1.00 · 3.4%

12.00 · 41.4%

2.00 · 6.9%

14.00 · 48.3%

Energy & Stability

Energy above hull

0.4081

eV/atom

Formation energy

-0.6254

eV/atom

Corrected total energy

-135.5593

Raw total energy

-123.5633

Electronic Structure

Indirect band gap

0.4490

Direct band gap

0.4811

DOS at Fermi level

-0.0027

Total magnetisation

9.8937

μB

Additional Information

Prototype ID

AB2C12D14_9_spg2

Decomposition

Ni(HO)2 Br2O H2O BrO4

Computed at

2023-05-12 15:46:28.226424

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: agm005286525).

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 agm005286525
data_agm005286525
_cell_length_a     6.72406
_cell_length_b     8.53403
_cell_length_c     6.65509
_cell_angle_alpha  109.89925
_cell_angle_beta   80.86453
_cell_angle_gamma  100.46824
_cell_volume       351.16745
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.27083 0.01007 0.40346 1.00000
  H2 H 0.31774 0.70359 0.71697 1.00000
  H3 H 0.31423 0.27956 0.99805 1.00000
  H4 H 0.72917 0.98993 0.59654 1.00000
  H5 H 0.68226 0.29641 0.28303 1.00000
  H6 H 0.68577 0.72044 0.00195 1.00000
  H7 H 0.31417 0.47307 0.03453 1.00000
  H8 H 0.27646 0.02062 0.65294 1.00000
  H9 H 0.39068 0.57783 0.49411 1.00000
  H10 H 0.68583 0.52693 0.96547 1.00000
  H11 H 0.72354 0.97938 0.34706 1.00000
  H12 H 0.60932 0.42217 0.50589 1.00000
  Br1 Br 0.07146 0.30261 0.65112 1.00000
  Br2 Br 0.92854 0.69739 0.34888 1.00000
  O1 O 0.87063 0.41064 0.69933 1.00000
  O2 O 0.12937 0.58936 0.30067 1.00000
  O3 O 0.28786 0.88828 0.13090 1.00000
  O4 O 0.30141 0.91360 0.81626 1.00000
  O5 O 0.29747 0.13242 0.10866 1.00000
  O6 O 0.71214 0.11172 0.86910 1.00000
  O7 O 0.69859 0.08640 0.18374 1.00000
  O8 O 0.70253 0.86758 0.89134 1.00000
  O9 O 0.27793 0.08712 0.55372 1.00000
  O10 O 0.35938 0.58896 0.64644 1.00000
  O11 O 0.34236 0.36718 0.92316 1.00000
  O12 O 0.72207 0.91288 0.44628 1.00000
  O13 O 0.64062 0.41104 0.35356 1.00000
  O14 O 0.65764 0.63282 0.07684 1.00000

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