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CsNa2Mn2Cl7

Alexandria ALEX

Alex-ID: agm004589073 · Space group: Imm2 (#44)

Basic Information

Formula
CsNa2Mn2Cl7
Alex-ID
agm004589073
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
350.93
ų
Cell a
5.2479
Å
Cell b
6.7992
Å
Cell c
10.7317
Å
α angle
108.47
°
β angle
104.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2Mn2Cl7
Cs
1.00 · 8.3%
Na
2.00 · 16.7%
Mn
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-1.8179
eV/atom
Corrected total energy
-52.4249
eV
Raw total energy
-52.4249
eV

Electronic Structure

Indirect band gap
1.7570
eV
Direct band gap
1.9789
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D7_189_spg44

Decomposition

CsMnCl3 Na2MnCl4

Computed at

2022-06-25 15:20:21.996108

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: agm004589073).

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 agm004589073
data_agm004589073
_cell_length_a     5.24788
_cell_length_b     6.79924
_cell_length_c     10.73175
_cell_angle_alpha  108.46839
_cell_angle_beta   104.15245
_cell_angle_gamma  90.00000
_cell_volume       350.92983
_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
  Cs1 Cs 1.00000 0.05494 1.00000 1.00000
  Na1 Na 0.25397 0.79581 0.50794 1.00000
  Na2 Na 0.74603 0.28787 0.49206 1.00000
  Mn1 Mn 0.38953 0.46274 0.77907 1.00000
  Mn2 Mn 0.61047 0.68367 0.22093 1.00000
  Cl1 Cl 0.38745 0.80690 0.77490 1.00000
  Cl2 Cl 0.72608 0.67287 0.45216 1.00000
  Cl3 Cl 0.11189 0.64814 0.22379 1.00000
  Cl4 Cl 0.61255 0.03200 0.22510 1.00000
  Cl5 Cl 0.27392 0.22071 0.54784 1.00000
  Cl6 Cl 0.88811 0.42435 0.77621 1.00000
  Cl7 Cl 0.50000 0.40971 0.00000 1.00000
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