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SrMnF5

Alexandria ALEX

Alex-ID: agm013242579 · Space group: C2/c (#15)

Basic Information

Formula
SrMnF5
Alex-ID
agm013242579
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.17
ų
Cell a
5.7903
Å
Cell b
5.7903
Å
Cell c
8.2455
Å
α angle
69.08
°
β angle
110.92
°
γ angle
109.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnF5
Sr
2.00 · 14.3%
Mn
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4413
eV/atom
Corrected total energy
-84.1025
eV
Raw total energy
-80.7408
eV

Electronic Structure

Indirect band gap
1.4024
eV
Direct band gap
1.4634
eV
DOS at Fermi level
-0.0003
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC5_5_spg15

Decomposition

SrMnF5

Computed at

2025-01-09 03:33:58

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: agm013242579).

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 agm013242579
data_agm013242579
_cell_length_a     5.79034
_cell_length_b     5.79034
_cell_length_c     8.24546
_cell_angle_alpha  69.08186
_cell_angle_beta   110.91814
_cell_angle_gamma  109.67983
_cell_volume       234.17122
_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
  Sr1 Sr 0.45321 0.45321 0.25000 1.00000
  Sr2 Sr 0.54679 0.54679 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.77228 0.20814 0.38963 1.00000
  F2 F 0.70466 0.71658 0.02897 1.00000
  F3 F 0.79186 0.22772 0.88963 1.00000
  F4 F 0.07887 0.07887 0.25000 1.00000
  F5 F 0.71658 0.70466 0.47103 1.00000
  F6 F 0.28342 0.29534 0.52897 1.00000
  F7 F 0.92113 0.92113 0.75000 1.00000
  F8 F 0.20814 0.77228 0.11037 1.00000
  F9 F 0.29534 0.28342 0.97103 1.00000
  F10 F 0.22772 0.79186 0.61037 1.00000
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