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Cs2MnF4

Alexandria ALEX

Alex-ID: agm096605550 · Space group: P1 (#1)

Basic Information

Formula
Cs2MnF4
Alex-ID
agm096605550
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
196.67
ų
Cell a
5.3204
Å
Cell b
5.8450
Å
Cell c
6.5613
Å
α angle
84.45
°
β angle
82.52
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MnF4
Cs
2.00 · 28.6%
Mn
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-2.8690
eV/atom
Corrected total energy
-36.6473
eV
Raw total energy
-34.9665
eV

Electronic Structure

Indirect band gap
3.4014
eV
Direct band gap
3.4381
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_3688_spg1

Decomposition

Cs2MnF4

Computed at

2025-04-10 18:42:02

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: agm096605550).

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 agm096605550
data_agm096605550
_cell_length_a     5.32037
_cell_length_b     5.84499
_cell_length_c     6.56127
_cell_angle_alpha  84.45382
_cell_angle_beta   82.51703
_cell_angle_gamma  101.48110
_cell_volume       196.66996
_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 0.80044 0.97509 0.89868 1.00000
  Cs2 Cs 0.41540 0.12383 0.43644 1.00000
  Mn1 Mn 0.23957 0.48983 0.03247 1.00000
  F1 F 0.41688 0.27119 0.87374 1.00000
  F2 F 0.96241 0.25031 0.22934 1.00000
  F3 F 0.20725 0.73103 0.80542 1.00000
  F4 F 0.45805 0.65872 0.22392 1.00000
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