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MnAgBr4

Alexandria ALEX

Alex-ID: agm003740503 · Space group: C2/c (#15)

Basic Information

Formula
MnAgBr4
Alex-ID
agm003740503
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.46
ų
Cell a
6.9861
Å
Cell b
7.0347
Å
Cell c
9.2869
Å
α angle
104.45
°
β angle
104.24
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgBr4
Mn
2.00 · 16.7%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.5265
eV/atom
Corrected total energy
-43.7428
eV
Raw total energy
-43.7428
eV

Electronic Structure

Indirect band gap
0.4588
eV
Direct band gap
0.4588
eV
DOS at Fermi level
-0.3865
Total magnetisation
7.9516
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

MnBr3 AgBr

Computed at

2022-04-18 17:54:00.618386

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: agm003740503).

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 agm003740503
data_agm003740503
_cell_length_a     6.98610
_cell_length_b     7.03474
_cell_length_c     9.28691
_cell_angle_alpha  104.44633
_cell_angle_beta   104.23823
_cell_angle_gamma  110.10204
_cell_volume       386.45906
_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 0.80941 0.05941 0.11882 1.00000
  Mn2 Mn 0.19059 0.94059 0.88118 1.00000
  Ag1 Ag 0.34164 0.59164 0.18328 1.00000
  Ag2 Ag 0.65836 0.40836 0.81672 1.00000
  Br1 Br 0.27354 0.06111 0.67167 1.00000
  Br2 Br 0.07711 0.82573 0.09186 1.00000
  Br3 Br 0.10188 0.38944 0.32833 1.00000
  Br4 Br 0.48525 0.73387 0.90814 1.00000
  Br5 Br 0.72646 0.93889 0.32833 1.00000
  Br6 Br 0.89812 0.61056 0.67167 1.00000
  Br7 Br 0.92289 0.17427 0.90814 1.00000
  Br8 Br 0.51475 0.26613 0.09186 1.00000
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