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MnAgSnBr6

Alexandria ALEX

Alex-ID: agm005102264 · Space group: P4_2nm (#102)

Basic Information

Formula
MnAgSnBr6
Alex-ID
agm005102264
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
544.29
ų
Cell a
6.6435
Å
Cell b
6.6435
Å
Cell c
12.3321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgSnBr6
Mn
2.00 · 11.1%
Ag
2.00 · 11.1%
Sn
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.5876
eV/atom
Corrected total energy
-62.6988
eV
Raw total energy
-62.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
8.9609
Total magnetisation
8.1130
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

SnBr4 AgBr MnBr2 SnBr2

Computed at

2022-08-09 03:45:00.004204

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: agm005102264).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005102264
data_agm005102264
_cell_length_a     6.64352
_cell_length_b     6.64352
_cell_length_c     12.33209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.29332
_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 0.50000 0.50000 0.83139 1.00000
  Mn2 Mn 0.00000 0.00000 0.33139 1.00000
  Ag1 Ag 0.50000 0.50000 0.16949 1.00000
  Ag2 Ag 0.00000 0.00000 0.66949 1.00000
  Sn1 Sn 0.50000 0.50000 0.49781 1.00000
  Sn2 Sn 0.00000 0.00000 0.99781 1.00000
  Br1 Br 0.18969 0.81031 0.48944 1.00000
  Br2 Br 0.81031 0.18969 0.48944 1.00000
  Br3 Br 0.31031 0.31031 0.98944 1.00000
  Br4 Br 0.68969 0.68969 0.98944 1.00000
  Br5 Br 0.19178 0.80822 0.17942 1.00000
  Br6 Br 0.80822 0.19178 0.17942 1.00000
  Br7 Br 0.30822 0.30822 0.67942 1.00000
  Br8 Br 0.69178 0.69178 0.67942 1.00000
  Br9 Br 0.78386 0.21614 0.83181 1.00000
  Br10 Br 0.21614 0.78386 0.83181 1.00000
  Br11 Br 0.71614 0.71614 0.33181 1.00000
  Br12 Br 0.28386 0.28386 0.33181 1.00000
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