CsMn2AlCoSi3(O5F)2

Alexandria ALEX

Alex-ID: agm010263340 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsMn2AlCoSi3(O5F)2

Alex-ID

agm010263340

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

282.24

Å³

Cell a

5.4520

Cell b

5.4558

Cell c

11.1206

α angle

94.87

β angle

95.00

γ angle

119.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsMn2AlCoSi3(O5F)2

1.00 · 5.0%

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

10.00 · 50.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.0128

eV/atom

Formation energy

-2.8971

eV/atom

Corrected total energy

-156.6988

Raw total energy

-144.4402

Electronic Structure

Indirect band gap

2.4922

Direct band gap

2.4925

DOS at Fermi level

0.0000

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Mn3Si(O2F)2 MnCoSiO4 CsMnAlF6 CsAl(SiO3)2 SiO2

Computed at

2024-07-22 07:08:11.078435

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: agm010263340).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010263340
data_agm010263340
_cell_length_a     5.45200
_cell_length_b     5.45580
_cell_length_c     11.12056
_cell_angle_alpha  94.86737
_cell_angle_beta   95.00037
_cell_angle_gamma  119.98329
_cell_volume       282.24470
_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 0.50675 0.51149 0.02927 1.00000
  Mn1 Mn 0.00437 0.99926 0.49470 1.00000
  Mn2 Mn 0.33065 0.66638 0.49439 1.00000
  Al1 Al 0.91081 0.24994 0.24106 1.00000
  Co1 Co 0.67251 0.32449 0.49806 1.00000
  Si1 Si 0.24882 0.91803 0.23590 1.00000
  Si2 Si 0.07915 0.75090 0.75749 1.00000
  Si3 Si 0.74715 0.08550 0.75754 1.00000
  O1 O 0.05486 0.04756 0.18567 1.00000
  O2 O 0.93293 0.93766 0.81005 1.00000
  O3 O 0.07929 0.57677 0.18594 1.00000
  O4 O 0.54795 0.06873 0.18011 1.00000
  O5 O 0.93174 0.43665 0.81032 1.00000
  O6 O 0.43159 0.93543 0.80923 1.00000
  O7 O 0.95974 0.29850 0.40284 1.00000
  O8 O 0.31053 0.97338 0.38937 1.00000
  O9 O 0.02816 0.69853 0.60908 1.00000
  O10 O 0.69948 0.03478 0.60916 1.00000
  F1 F 0.63451 0.61780 0.39804 1.00000
  F2 F 0.38902 0.36820 0.60179 1.00000

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