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CsSrMnI6

Alexandria ALEX

Alex-ID: agm005100178 · Space group: P312 (#149)

Basic Information

Formula
CsSrMnI6
Alex-ID
agm005100178
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
471.73
ų
Cell a
8.0413
Å
Cell b
8.0413
Å
Cell c
8.4259
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrMnI6
Cs
1.00 · 11.1%
Sr
1.00 · 11.1%
Mn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.0135
eV/atom
Corrected total energy
-30.1381
eV
Raw total energy
-30.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.7983
Total magnetisation
3.9998
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsI4 Cs2MnI4 SrI2 MnI2

Computed at

2022-12-16 20:49:06.917160

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: agm005100178).

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 agm005100178
data_agm005100178
_cell_length_a     8.04135
_cell_length_b     8.04133
_cell_length_c     8.42586
_cell_angle_alpha  90.01111
_cell_angle_beta   89.98830
_cell_angle_gamma  59.97458
_cell_volume       471.72648
_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 0.99999 0.00002 0.99998 1.00000
  Sr1 Sr 0.66657 0.66660 0.49999 1.00000
  Mn1 Mn 0.33331 0.33335 0.49999 1.00000
  I1 I 0.04407 0.34787 0.30130 1.00000
  I2 I 0.34784 0.04410 0.69868 1.00000
  I3 I 0.60799 0.34797 0.69868 1.00000
  I4 I 0.04393 0.60816 0.69851 1.00000
  I5 I 0.34794 0.60802 0.30130 1.00000
  I6 I 0.60813 0.04396 0.30148 1.00000
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