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CsSmMnBr6

Alexandria ALEX

Alex-ID: agm065816111 · Space group: P-31c (#163)

Basic Information

Formula
CsSmMnBr6
Alex-ID
agm065816111
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
748.84
ų
Cell a
7.2816
Å
Cell b
7.2816
Å
Cell c
16.3083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSmMnBr6
Cs
2.00 · 11.1%
Sm
2.00 · 11.1%
Mn
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.5175
eV/atom
Corrected total energy
-76.8878
eV
Raw total energy
-76.8878
eV

Electronic Structure

Indirect band gap
2.4181
eV
Direct band gap
2.4490
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_685_spg2

Decomposition

CsSm2Br7 Cs2MnBr4 MnBr2

Computed at

2025-01-15 03:04:18

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: agm065816111).

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 agm065816111
data_agm065816111
_cell_length_a     7.28157
_cell_length_b     7.28157
_cell_length_c     16.30832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       748.84078
_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
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33333 0.66667 0.25000 1.00000
  Sm2 Sm 0.66667 0.33333 0.75000 1.00000
  Mn1 Mn 0.66667 0.33333 0.25000 1.00000
  Mn2 Mn 0.33333 0.66667 0.75000 1.00000
  Br1 Br 0.63139 0.61476 0.15126 1.00000
  Br2 Br 0.98337 0.36861 0.15126 1.00000
  Br3 Br 0.36861 0.98337 0.65126 1.00000
  Br4 Br 0.01663 0.63139 0.84874 1.00000
  Br5 Br 0.38524 0.36861 0.34874 1.00000
  Br6 Br 0.98337 0.61476 0.34874 1.00000
  Br7 Br 0.61476 0.98337 0.84874 1.00000
  Br8 Br 0.63139 0.01663 0.34874 1.00000
  Br9 Br 0.01663 0.38524 0.65126 1.00000
  Br10 Br 0.38524 0.01663 0.15126 1.00000
  Br11 Br 0.61476 0.63139 0.65126 1.00000
  Br12 Br 0.36861 0.38524 0.84874 1.00000
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