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MnAgIBr2

Alexandria ALEX

Alex-ID: agm005014464 · Space group: P2_1/m (#11)

Basic Information

Formula
MnAgIBr2
Alex-ID
agm005014464
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
377.69
ų
Cell a
4.4606
Å
Cell b
8.1566
Å
Cell c
12.1560
Å
α angle
121.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAgIBr2
Mn
2.00 · 20.0%
Ag
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.4936
eV/atom
Corrected total energy
-38.7690
eV
Raw total energy
-38.7690
eV

Electronic Structure

Indirect band gap
1.5912
eV
Direct band gap
1.6866
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1912_spg11

Decomposition

AgI MnBr2

Computed at

2022-07-04 15:34:06.017927

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: agm005014464).

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 agm005014464
data_agm005014464
_cell_length_a     4.46058
_cell_length_b     8.15656
_cell_length_c     12.15605
_cell_angle_alpha  121.35263
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.69327
_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 0.25000 0.92781 0.83142 1.00000
  Mn2 Mn 0.75000 0.07219 0.16858 1.00000
  Ag1 Ag 0.75000 0.39306 0.51898 1.00000
  Ag2 Ag 0.25000 0.60694 0.48102 1.00000
  I1 I 0.75000 0.47693 0.30464 1.00000
  I2 I 0.25000 0.52307 0.69536 1.00000
  Br1 Br 0.75000 0.11030 0.94114 1.00000
  Br2 Br 0.25000 0.88970 0.05886 1.00000
  Br3 Br 0.25000 0.98528 0.65006 1.00000
  Br4 Br 0.75000 0.01472 0.34994 1.00000
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