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Na2Mn2Cl7

Alexandria ALEX

Alex-ID: agm003319082 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mn2Cl7
Alex-ID
agm003319082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.85
ų
Cell a
6.5952
Å
Cell b
7.3289
Å
Cell c
7.3289
Å
α angle
116.17
°
β angle
93.45
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mn2Cl7
Na
2.00 · 18.2%
Mn
2.00 · 18.2%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.6659
eV/atom
Corrected total energy
-48.0786
eV
Raw total energy
-48.0786
eV

Electronic Structure

Indirect band gap
0.5427
eV
Direct band gap
0.6435
eV
DOS at Fermi level
-0.1811
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B2C7_296_spg12

Decomposition

MnCl3 Na2MnCl4

Computed at

2022-01-22 11:01:09.317582

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: agm003319082).

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 agm003319082
data_agm003319082
_cell_length_a     6.59517
_cell_length_b     7.32892
_cell_length_c     7.32892
_cell_angle_alpha  116.17291
_cell_angle_beta   93.45299
_cell_angle_gamma  93.45299
_cell_volume       315.85461
_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
  Na1 Na 0.50000 0.30624 0.69376 1.00000
  Na2 Na 0.50000 0.69376 0.30624 1.00000
  Mn1 Mn 0.12745 0.72673 0.72673 1.00000
  Mn2 Mn 0.87255 0.27327 0.27327 1.00000
  Cl1 Cl 0.26859 0.60337 0.93994 1.00000
  Cl2 Cl 0.73141 0.06006 0.39663 1.00000
  Cl3 Cl 0.73141 0.39663 0.06006 1.00000
  Cl4 Cl 0.26859 0.93994 0.60337 1.00000
  Cl5 Cl 0.22348 0.42672 0.42672 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.77652 0.57328 0.57328 1.00000
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