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Mn(ZnI3)2

Alexandria ALEX

Alex-ID: agm005677381 · Space group: P-1 (#2)

Basic Information

Formula
Mn(ZnI3)2
Alex-ID
agm005677381
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.10
ų
Cell a
4.1540
Å
Cell b
10.8218
Å
Cell c
8.8456
Å
α angle
101.97
°
β angle
100.59
°
γ angle
103.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(ZnI3)2
Mn
1.00 · 11.1%
Zn
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.4987
eV/atom
Corrected total energy
-25.5148
eV
Raw total energy
-25.5148
eV

Electronic Structure

Indirect band gap
1.0760
eV
Direct band gap
1.0762
eV
DOS at Fermi level
-0.0044
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C6_2133_spg12

Decomposition

ZnI2 MnI2

Computed at

2023-07-08 20:27:21.831907

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: agm005677381).

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 agm005677381
data_agm005677381
_cell_length_a     4.15397
_cell_length_b     10.82175
_cell_length_c     8.84560
_cell_angle_alpha  101.97100
_cell_angle_beta   100.58675
_cell_angle_gamma  103.35236
_cell_volume       367.09777
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.63185 0.66505 0.57312 1.00000
  Zn2 Zn 0.36815 0.33495 0.42688 1.00000
  I1 I 0.25406 0.83007 0.63306 1.00000
  I2 I 0.05942 0.15365 0.91687 1.00000
  I3 I 0.42224 0.52014 0.27370 1.00000
  I4 I 0.94058 0.84635 0.08313 1.00000
  I5 I 0.74594 0.16993 0.36694 1.00000
  I6 I 0.57776 0.47986 0.72630 1.00000
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