MnHg6(As2Br3)2

Alexandria ALEX

Alex-ID: agm021297216 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

MnHg6(As2Br3)2

Alex-ID

agm021297216

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

2,066.56

Å³

Cell a

12.7265

Cell b

12.7265

Cell c

12.7634

α angle

89.00

β angle

89.00

γ angle

90.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnHg6(As2Br3)2

4.00 · 5.9%

24.00 · 35.3%

16.00 · 23.5%

24.00 · 35.3%

Energy & Stability

Energy above hull

0.0056

eV/atom

Formation energy

-0.3219

eV/atom

Corrected total energy

-181.7681

Raw total energy

-181.7681

Electronic Structure

Indirect band gap

0.7356

Direct band gap

0.7918

DOS at Fermi level

-0.5890

Total magnetisation

19.9989

μB

Additional Information

Prototype ID

AB4C6D6_3_spg15

Decomposition

MnHg6(As2Br3)2

Computed at

2024-09-14 06:10:34.531166

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: agm021297216).

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 agm021297216
data_agm021297216
_cell_length_a     12.72649
_cell_length_b     12.72649
_cell_length_c     12.76340
_cell_angle_alpha  88.99947
_cell_angle_beta   88.99947
_cell_angle_gamma  90.22854
_cell_volume       2066.55532
_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 0.24965 0.23481 0.19286 1.00000
  Mn2 Mn 0.75035 0.76519 0.80714 1.00000
  Mn3 Mn 0.23481 0.24965 0.69286 1.00000
  Mn4 Mn 0.76519 0.75035 0.30714 1.00000
  Hg1 Hg 0.96984 0.25062 0.00503 1.00000
  Hg2 Hg 0.74640 0.49331 0.02656 1.00000
  Hg3 Hg 0.99133 0.47389 0.25074 1.00000
  Hg4 Hg 0.03016 0.74938 0.99497 1.00000
  Hg5 Hg 0.25360 0.50669 0.97344 1.00000
  Hg6 Hg 0.00867 0.52611 0.74926 1.00000
  Hg7 Hg 0.49331 0.74640 0.52656 1.00000
  Hg8 Hg 0.47389 0.99133 0.75074 1.00000
  Hg9 Hg 0.25062 0.96984 0.50503 1.00000
  Hg10 Hg 0.50669 0.25360 0.47344 1.00000
  Hg11 Hg 0.52611 0.00867 0.24926 1.00000
  Hg12 Hg 0.74938 0.03016 0.49497 1.00000
  Hg13 Hg 0.96357 0.03643 0.75000 1.00000
  Hg14 Hg 0.51585 0.75154 0.03610 1.00000
  Hg15 Hg 0.24846 0.48415 0.46390 1.00000
  Hg16 Hg 0.03643 0.96357 0.25000 1.00000
  Hg17 Hg 0.48415 0.24846 0.96390 1.00000
  Hg18 Hg 0.75154 0.51585 0.53610 1.00000
  Hg19 Hg 0.74729 0.00852 0.00521 1.00000
  Hg20 Hg 0.50442 0.49558 0.25000 1.00000
  Hg21 Hg 0.99148 0.25271 0.49479 1.00000
  Hg22 Hg 0.25271 0.99148 0.99479 1.00000
  Hg23 Hg 0.49558 0.50442 0.75000 1.00000
  Hg24 Hg 0.00852 0.74729 0.50521 1.00000
  As1 As 0.94195 0.44494 0.05628 1.00000
  As2 As 0.05805 0.55506 0.94372 1.00000
  As3 As 0.44494 0.94195 0.55628 1.00000
  As4 As 0.55506 0.05805 0.44372 1.00000
  As5 As 0.93885 0.05761 0.95233 1.00000
  As6 As 0.55397 0.55061 0.05992 1.00000
  As7 As 0.04883 0.44178 0.44217 1.00000
  As8 As 0.06115 0.94239 0.04767 1.00000
  As9 As 0.44603 0.44939 0.94008 1.00000
  As10 As 0.95117 0.55822 0.55783 1.00000
  As11 As 0.55061 0.55397 0.55992 1.00000
  As12 As 0.44178 0.04883 0.94217 1.00000
  As13 As 0.05761 0.93885 0.45233 1.00000
  As14 As 0.44939 0.44603 0.44008 1.00000
  As15 As 0.55822 0.95117 0.05783 1.00000
  As16 As 0.94239 0.06115 0.54767 1.00000
  Br1 Br 0.04869 0.20686 0.24488 1.00000
  Br2 Br 0.70733 0.25682 0.97714 1.00000
  Br3 Br 0.74841 0.54245 0.29645 1.00000
  Br4 Br 0.95131 0.79314 0.75512 1.00000
  Br5 Br 0.29267 0.74318 0.02286 1.00000
  Br6 Br 0.25159 0.45755 0.70355 1.00000
  Br7 Br 0.25682 0.70733 0.47714 1.00000
  Br8 Br 0.54245 0.74841 0.79645 1.00000
  Br9 Br 0.20686 0.04869 0.74488 1.00000
  Br10 Br 0.74318 0.29267 0.52286 1.00000
  Br11 Br 0.45755 0.25159 0.20355 1.00000
  Br12 Br 0.79314 0.95131 0.25512 1.00000
  Br13 Br 0.21379 0.24291 0.99522 1.00000
  Br14 Br 0.75887 0.55859 0.79116 1.00000
  Br15 Br 0.96677 0.71590 0.25461 1.00000
  Br16 Br 0.78621 0.75709 0.00478 1.00000
  Br17 Br 0.24113 0.44141 0.20884 1.00000
  Br18 Br 0.03323 0.28410 0.74539 1.00000
  Br19 Br 0.55859 0.75887 0.29116 1.00000
  Br20 Br 0.71590 0.96677 0.75461 1.00000
  Br21 Br 0.24291 0.21379 0.49522 1.00000
  Br22 Br 0.44141 0.24113 0.70884 1.00000
  Br23 Br 0.28410 0.03323 0.24539 1.00000
  Br24 Br 0.75709 0.78621 0.50478 1.00000

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