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Mn(VI3)2

Alexandria ALEX

Alex-ID: agm005758056 · Space group: C2/m (#12)

Basic Information

Formula
Mn(VI3)2
Alex-ID
agm005758056
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.74
ų
Cell a
4.1311
Å
Cell b
8.5390
Å
Cell c
10.1415
Å
α angle
109.12
°
β angle
90.00
°
γ angle
104.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VI3)2
Mn
1.00 · 11.1%
V
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.4445
eV/atom
Corrected total energy
-40.7077
eV
Raw total energy
-40.7077
eV

Electronic Structure

Indirect band gap
0.4514
eV
Direct band gap
0.4514
eV
DOS at Fermi level
0.0556
Total magnetisation
11.0028
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

V7I16 Mn3V4 MnI2

Computed at

2023-07-09 20:22:00.832919

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: agm005758056).

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 agm005758056
data_agm005758056
_cell_length_a     4.13114
_cell_length_b     8.53899
_cell_length_c     10.14154
_cell_angle_alpha  109.12321
_cell_angle_beta   89.99951
_cell_angle_gamma  103.99767
_cell_volume       326.74399
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66666 0.33332 0.83383 1.00000
  V2 V 0.33331 0.66670 0.16617 1.00000
  I1 I 0.29044 0.58090 0.87059 1.00000
  I2 I 0.70955 0.41912 0.12941 1.00000
  I3 I 0.95702 0.91405 0.19772 1.00000
  I4 I 0.62963 0.25927 0.53795 1.00000
  I5 I 0.04298 0.08596 0.80228 1.00000
  I6 I 0.37036 0.74074 0.46205 1.00000
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