Navigation

HEAS Data Platform · Materials Science Database

Cs2MnBr6F

Alexandria ALEX

Alex-ID: agm004470147 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2MnBr6F
Alex-ID
agm004470147
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
347.49
ų
Cell a
8.1888
Å
Cell b
8.1888
Å
Cell c
7.7706
Å
α angle
58.20
°
β angle
58.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnBr6F
Cs
2.00 · 20.0%
Mn
1.00 · 10.0%
Br
6.00 · 60.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
-1.0978
eV/atom
Corrected total energy
-33.3185
eV
Raw total energy
-31.6377
eV

Electronic Structure

Indirect band gap
0.7546
eV
Direct band gap
0.8846
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

CsBr3 Cs2MnBr6 MnF2

Computed at

2017-09-05 14:25:31

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: agm004470147).

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 agm004470147
data_agm004470147
_cell_length_a     8.18877
_cell_length_b     8.18877
_cell_length_c     7.77061
_cell_angle_alpha  58.20332
_cell_angle_beta   58.20332
_cell_angle_gamma  90.00000
_cell_volume       347.49249
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.29033 0.29033 0.41933 1.00000
  Br2 Br 0.70967 0.70967 0.58067 1.00000
  Br3 Br 0.21348 0.21348 0.00000 1.00000
  Br4 Br 0.78652 0.78652 0.00000 1.00000
  Br5 Br 0.78652 0.21348 0.00000 1.00000
  Br6 Br 0.21348 0.78652 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
Get direct link