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MnVInCl6

Alexandria ALEX

Alex-ID: agm005100307 · Space group: P312 (#149)

Basic Information

Formula
MnVInCl6
Alex-ID
agm005100307
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
248.39
ų
Cell a
6.4499
Å
Cell b
6.4498
Å
Cell c
6.8946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVInCl6
Mn
1.00 · 11.1%
V
1.00 · 11.1%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.4857
eV/atom
Corrected total energy
-41.9520
eV
Raw total energy
-41.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.3943
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Mn(InCl3)2 MnCl2 V2InCl6

Computed at

2022-08-14 11:09:35.688905

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: agm005100307).

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 agm005100307
data_agm005100307
_cell_length_a     6.44994
_cell_length_b     6.44983
_cell_length_c     6.89460
_cell_angle_alpha  90.00368
_cell_angle_beta   90.00090
_cell_angle_gamma  59.99795
_cell_volume       248.39045
_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 0.66664 0.66667 0.49999 1.00000
  V1 V 0.33330 0.33334 0.49998 1.00000
  In1 In 0.99998 0.00001 1.00000 1.00000
  Cl1 Cl 0.01392 0.36525 0.29864 1.00000
  Cl2 Cl 0.36523 0.01390 0.70135 1.00000
  Cl3 Cl 0.62078 0.36525 0.70134 1.00000
  Cl4 Cl 0.01388 0.62084 0.70135 1.00000
  Cl5 Cl 0.36524 0.62085 0.29863 1.00000
  Cl6 Cl 0.62080 0.01393 0.29863 1.00000
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