Navigation

HEAS Data Platform · Materials Science Database

Cs2MnBeF6

Alexandria ALEX

Alex-ID: agm004928126 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2MnBeF6
Alex-ID
agm004928126
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.97
ų
Cell a
5.6775
Å
Cell b
5.6776
Å
Cell c
6.6271
Å
α angle
64.64
°
β angle
64.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnBeF6
Cs
2.00 · 20.0%
Mn
1.00 · 10.0%
Be
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-3.0199
eV/atom
Corrected total energy
-53.3313
eV
Raw total energy
-51.6504
eV

Electronic Structure

Indirect band gap
4.2474
eV
Direct band gap
4.5361
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

MnF2 Cs2BeF4

Computed at

2023-01-10 06:27:15.348105

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: agm004928126).

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 agm004928126
data_agm004928126
_cell_length_a     5.67747
_cell_length_b     5.67761
_cell_length_c     6.62710
_cell_angle_alpha  64.63739
_cell_angle_beta   64.63818
_cell_angle_gamma  89.99338
_cell_volume       169.97206
_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 0.74999 0.25001 0.49999 1.00000
  Cs2 Cs 0.25001 0.74999 0.50000 1.00000
  Mn1 Mn 1.00000 1.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  F1 F 0.19090 0.19091 0.61818 1.00000
  F2 F 0.70885 0.70884 0.00023 1.00000
  F3 F 0.29114 0.70886 0.00000 1.00000
  F4 F 0.70886 0.29114 0.00000 1.00000
  F5 F 0.29115 0.29116 0.99977 1.00000
  F6 F 0.80909 0.80909 0.38182 1.00000
Get direct link