Mn(Ag2Br3)2

Alexandria ALEX

Alex-ID: agm006106989 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Mn(Ag2Br3)2

Alex-ID

agm006106989

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

674.69

Å³

Cell a

7.8810

Cell b

7.7974

Cell c

13.5559

α angle

72.11

β angle

73.10

γ angle

59.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(Ag2Br3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0277

eV/atom

Formation energy

-0.4342

eV/atom

Corrected total energy

-70.7753

Raw total energy

-70.7753

Electronic Structure

Indirect band gap

1.2158

Direct band gap

1.2158

DOS at Fermi level

-0.0021

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB4C6_290_spg9

Decomposition

AgBr MnBr2

Computed at

2023-10-06 11:50:55

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: agm006106989).

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 agm006106989
data_agm006106989
_cell_length_a     7.88103
_cell_length_b     7.79741
_cell_length_c     13.55586
_cell_angle_alpha  72.10645
_cell_angle_beta   73.10091
_cell_angle_gamma  59.64460
_cell_volume       674.69223
_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 0.67803 0.78095 0.39517 1.00000
  Mn2 Mn 0.14585 0.28095 0.89517 1.00000
  Ag1 Ag 0.28544 0.98559 0.64939 1.00000
  Ag2 Ag 0.07958 0.48559 0.14939 1.00000
  Ag3 Ag 0.77756 0.20437 0.45825 1.00000
  Ag4 Ag 0.55982 0.70437 0.95825 1.00000
  Ag5 Ag 0.90441 0.67759 0.65321 1.00000
  Ag6 Ag 0.76479 0.17759 0.15321 1.00000
  Ag7 Ag 0.69014 0.23712 0.80586 1.00000
  Ag8 Ag 0.26688 0.73712 0.30586 1.00000
  Br1 Br 0.40594 0.52791 0.14558 1.00000
  Br2 Br 0.92057 0.02791 0.64558 1.00000
  Br3 Br 0.47664 0.59380 0.46882 1.00000
  Br4 Br 0.46074 0.09380 0.96882 1.00000
  Br5 Br 0.48113 0.10665 0.45631 1.00000
  Br6 Br 0.95591 0.60665 0.95631 1.00000
  Br7 Br 0.94844 0.09239 0.95352 1.00000
  Br8 Br 0.00565 0.59239 0.45352 1.00000
  Br9 Br 0.01741 0.15292 0.26612 1.00000
  Br10 Br 0.56355 0.65292 0.76612 1.00000
  Br11 Br 0.24687 0.32691 0.70196 1.00000
  Br12 Br 0.72426 0.82691 0.20196 1.00000

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