BaMn2H16(Br3O4)2

Alexandria ALEX

Alex-ID: agm006306604 · Space group: P2_12_12 (#18)

Alexandria Database API

Basic Information

Formula

BaMn2H16(Br3O4)2

Alex-ID

agm006306604

Elements

Sites

Space group

P2_12_12 (#18)

Crystal system

orthorhombic

Volume

941.67

Å³

Cell a

4.1975

Cell b

9.0249

Cell c

24.8578

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaMn2H16(Br3O4)2

2.00 · 3.0%

4.00 · 6.1%

32.00 · 48.5%

12.00 · 18.2%

16.00 · 24.2%

Energy & Stability

Energy above hull

0.0217

eV/atom

Formation energy

-1.3692

eV/atom

Corrected total energy

-333.9700

Raw total energy

-316.0099

Electronic Structure

Indirect band gap

3.3888

Direct band gap

3.4854

DOS at Fermi level

0.0000

Total magnetisation

19.9944

μB

Additional Information

Prototype ID

AB2C6D8E16_4_spg18

Decomposition

MnH2Br2O BaBr2 H2O

Computed at

2025-03-08 14:57:06

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: agm006306604).

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 agm006306604
data_agm006306604
_cell_length_a     4.19751
_cell_length_b     9.02492
_cell_length_c     24.85779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       941.66650
_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
  Ba1 Ba 0.50000 0.18391 0.00000 1.00000
  Ba2 Ba 0.00000 0.81609 0.50000 1.00000
  Mn1 Mn 0.05935 0.64126 0.79911 1.00000
  Mn2 Mn 0.55935 0.35874 0.70089 1.00000
  Mn3 Mn 0.44065 0.35874 0.29911 1.00000
  Mn4 Mn 0.94065 0.64126 0.20089 1.00000
  H1 H 0.99552 0.88895 0.96880 1.00000
  H2 H 0.41021 0.55691 0.97229 1.00000
  H3 H 0.98168 0.40520 0.92931 1.00000
  H4 H 0.70598 0.03253 0.87907 1.00000
  H5 H 0.00166 0.25208 0.89726 1.00000
  H6 H 0.49066 0.89914 0.90036 1.00000
  H7 H 0.02266 0.13479 0.81193 1.00000
  H8 H 0.21570 0.06778 0.86244 1.00000
  H9 H 0.71570 0.93222 0.63756 1.00000
  H10 H 0.52266 0.86521 0.68807 1.00000
  H11 H 0.99066 0.10086 0.59964 1.00000
  H12 H 0.50166 0.74792 0.60274 1.00000
  H13 H 0.20598 0.96747 0.62093 1.00000
  H14 H 0.48168 0.59480 0.57069 1.00000
  H15 H 0.91021 0.44309 0.52771 1.00000
  H16 H 0.49552 0.11105 0.53120 1.00000
  H17 H 0.50448 0.11105 0.46880 1.00000
  H18 H 0.08979 0.44309 0.47229 1.00000
  H19 H 0.51832 0.59480 0.42931 1.00000
  H20 H 0.79402 0.96747 0.37907 1.00000
  H21 H 0.49834 0.74792 0.39726 1.00000
  H22 H 0.00934 0.10086 0.40036 1.00000
  H23 H 0.47734 0.86521 0.31193 1.00000
  H24 H 0.28430 0.93222 0.36244 1.00000
  H25 H 0.78430 0.06778 0.13756 1.00000
  H26 H 0.97734 0.13479 0.18807 1.00000
  H27 H 0.50934 0.89914 0.09964 1.00000
  H28 H 0.99834 0.25208 0.10274 1.00000
  H29 H 0.29402 0.03253 0.12093 1.00000
  H30 H 0.01832 0.40520 0.07069 1.00000
  H31 H 0.58979 0.55691 0.02771 1.00000
  H32 H 0.00448 0.88895 0.03120 1.00000
  Br1 Br 0.07334 0.68349 0.90693 1.00000
  Br2 Br 0.55895 0.43398 0.80865 1.00000
  Br3 Br 0.55774 0.82783 0.78088 1.00000
  Br4 Br 0.05774 0.17217 0.71912 1.00000
  Br5 Br 0.05895 0.56602 0.69135 1.00000
  Br6 Br 0.57334 0.31651 0.59307 1.00000
  Br7 Br 0.42666 0.31651 0.40693 1.00000
  Br8 Br 0.94105 0.56602 0.30865 1.00000
  Br9 Br 0.94226 0.17217 0.28088 1.00000
  Br10 Br 0.44226 0.82783 0.21912 1.00000
  Br11 Br 0.44105 0.43398 0.19135 1.00000
  Br12 Br 0.92666 0.68349 0.09307 1.00000
  O1 O 0.00000 0.95690 0.00000 1.00000
  O2 O 0.50000 0.49119 0.00000 1.00000
  O3 O 0.99770 0.29735 0.93423 1.00000
  O4 O 0.52014 0.00696 0.90302 1.00000
  O5 O 0.01382 0.11760 0.85117 1.00000
  O6 O 0.51382 0.88240 0.64883 1.00000
  O7 O 0.02014 0.99304 0.59698 1.00000
  O8 O 0.49770 0.70265 0.56577 1.00000
  O9 O 0.00000 0.50881 0.50000 1.00000
  O10 O 0.50000 0.04310 0.50000 1.00000
  O11 O 0.50230 0.70265 0.43423 1.00000
  O12 O 0.97986 0.99304 0.40302 1.00000
  O13 O 0.48618 0.88240 0.35117 1.00000
  O14 O 0.98618 0.11760 0.14883 1.00000
  O15 O 0.47986 0.00696 0.09698 1.00000
  O16 O 0.00230 0.29735 0.06577 1.00000

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