Navigation

HEAS Data Platform · Materials Science Database

CsSc(MnI4)2

Alexandria ALEX

Alex-ID: agm004896589 · Space group: R32 (#155)

Basic Information

Formula
CsSc(MnI4)2
Alex-ID
agm004896589
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
541.51
ų
Cell a
7.2972
Å
Cell b
7.2972
Å
Cell c
12.4755
Å
α angle
72.99
°
β angle
72.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSc(MnI4)2
Cs
1.00 · 8.3%
Sc
1.00 · 8.3%
Mn
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.8139
eV/atom
Corrected total energy
-47.6945
eV
Raw total energy
-47.6945
eV

Electronic Structure

Indirect band gap
1.4270
eV
Direct band gap
1.5445
eV
DOS at Fermi level
-0.0001
Total magnetisation
9.9958
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Cs2MnI4 ScI3 MnI2

Computed at

2023-01-06 20:14:37.880521

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: agm004896589).

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 agm004896589
data_agm004896589
_cell_length_a     7.29718
_cell_length_b     7.29718
_cell_length_c     12.47545
_cell_angle_alpha  72.99461
_cell_angle_beta   72.99461
_cell_angle_gamma  60.00000
_cell_volume       541.50580
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.75777 0.75777 0.72668 1.00000
  Mn2 Mn 0.24223 0.24223 0.27332 1.00000
  I1 I 0.68320 0.68320 0.95041 1.00000
  I2 I 0.31680 0.31680 0.04959 1.00000
  I3 I 0.57119 0.23806 0.33654 1.00000
  I4 I 0.76194 0.42881 0.66346 1.00000
  I5 I 0.14579 0.76194 0.66346 1.00000
  I6 I 0.23806 0.85421 0.33654 1.00000
  I7 I 0.85421 0.57119 0.33654 1.00000
  I8 I 0.42881 0.14579 0.66346 1.00000
Get direct link