Hg3BI2(OF2)2

Alexandria ALEX

Alex-ID: agm006229892 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Hg3BI2(OF2)2

Alex-ID

agm006229892

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,121.16

Å³

Cell a

13.9383

Cell b

7.5443

Cell c

12.7842

α angle

56.51

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg3BI2(OF2)2

12.00 · 25.0%

4.00 · 8.3%

8.00 · 16.7%

16.00 · 33.3%

Energy & Stability

Energy above hull

0.0711

eV/atom

Formation energy

-1.5153

eV/atom

Corrected total energy

-178.5704

Raw total energy

-172.9521

Electronic Structure

Indirect band gap

0.1212

Direct band gap

0.2544

DOS at Fermi level

7.4158

Total magnetisation

4.0165

μB

Additional Information

Prototype ID

AB2C2D3E4_0_spg14

Decomposition

Hg2BF5 HgB4O7 HgF HgI2 Hg(IO3)2

Computed at

2024-04-06 15:54:43.787390

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: agm006229892).

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 agm006229892
data_agm006229892
_cell_length_a     13.93834
_cell_length_b     7.54429
_cell_length_c     12.78424
_cell_angle_alpha  56.51157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1121.16341
_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
  Hg1 Hg 0.30320 0.23170 0.20888 1.00000
  Hg2 Hg 0.69680 0.76830 0.79112 1.00000
  Hg3 Hg 0.80320 0.76830 0.29112 1.00000
  Hg4 Hg 0.19680 0.23170 0.70888 1.00000
  Hg5 Hg 0.30387 0.45918 0.40762 1.00000
  Hg6 Hg 0.69613 0.54082 0.59238 1.00000
  Hg7 Hg 0.80387 0.54082 0.09238 1.00000
  Hg8 Hg 0.19613 0.45918 0.90762 1.00000
  Hg9 Hg 0.30231 0.96231 0.02803 1.00000
  Hg10 Hg 0.69769 0.03769 0.97197 1.00000
  Hg11 Hg 0.80231 0.03769 0.47197 1.00000
  Hg12 Hg 0.19769 0.96231 0.52803 1.00000
  B1 B 0.09340 0.91156 0.24480 1.00000
  B2 B 0.90660 0.08844 0.75520 1.00000
  B3 B 0.59340 0.08844 0.25520 1.00000
  B4 B 0.40660 0.91156 0.74480 1.00000
  I1 I 0.14586 0.68730 0.00770 1.00000
  I2 I 0.85414 0.31270 0.99230 1.00000
  I3 I 0.64586 0.31270 0.49230 1.00000
  I4 I 0.35414 0.68730 0.50770 1.00000
  I5 I 0.42960 0.66932 0.18940 1.00000
  I6 I 0.57040 0.33068 0.81060 1.00000
  I7 I 0.92960 0.33068 0.31060 1.00000
  I8 I 0.07040 0.66932 0.68940 1.00000
  O1 O 0.78866 0.79877 0.12271 1.00000
  O2 O 0.21134 0.20123 0.87729 1.00000
  O3 O 0.28866 0.20123 0.37729 1.00000
  O4 O 0.71134 0.79877 0.62271 1.00000
  O5 O 0.31300 0.26246 0.04143 1.00000
  O6 O 0.68700 0.73754 0.95857 1.00000
  O7 O 0.81300 0.73754 0.45857 1.00000
  O8 O 0.18700 0.26246 0.54143 1.00000
  F1 F 0.17715 0.80395 0.23896 1.00000
  F2 F 0.82285 0.19605 0.76104 1.00000
  F3 F 0.67715 0.19605 0.26104 1.00000
  F4 F 0.32285 0.80395 0.73896 1.00000
  F5 F 0.01051 0.81221 0.23857 1.00000
  F6 F 0.98949 0.18779 0.76143 1.00000
  F7 F 0.51051 0.18779 0.26143 1.00000
  F8 F 0.48949 0.81221 0.73857 1.00000
  F9 F 0.09640 0.90127 0.35892 1.00000
  F10 F 0.90360 0.09873 0.64108 1.00000
  F11 F 0.59640 0.09873 0.14108 1.00000
  F12 F 0.40360 0.90127 0.85892 1.00000
  F13 F 0.59710 0.87326 0.35758 1.00000
  F14 F 0.40290 0.12674 0.64242 1.00000
  F15 F 0.09710 0.12674 0.14242 1.00000
  F16 F 0.90290 0.87326 0.85758 1.00000

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