CsMg2AlSi3Ni(O5F)2

Alexandria ALEX

Alex-ID: agm010258476 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsMg2AlSi3Ni(O5F)2

Alex-ID

agm010258476

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

273.46

Å³

Cell a

5.3643

Cell b

5.3699

Cell c

11.1030

α angle

85.33

β angle

99.40

γ angle

119.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsMg2AlSi3Ni(O5F)2

1.00 · 5.0%

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

1.00 · 5.0%

10.00 · 50.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.0022

eV/atom

Formation energy

-3.1093

eV/atom

Corrected total energy

-144.4528

Raw total energy

-135.2659

Electronic Structure

Indirect band gap

3.9358

Direct band gap

3.9372

DOS at Fermi level

0.0000

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

MgF2 MgSiNiO4 CsAl(SiO3)2

Computed at

2024-08-08 04:03:14.785274

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: agm010258476).

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 agm010258476
data_agm010258476
_cell_length_a     5.36428
_cell_length_b     5.36992
_cell_length_c     11.10298
_cell_angle_alpha  85.33039
_cell_angle_beta   99.40134
_cell_angle_gamma  119.92640
_cell_volume       273.46320
_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 0.49325 0.00239 0.97659 1.00000
  Mg1 Mg 0.99504 0.99808 0.50515 1.00000
  Mg2 Mg 0.67142 0.33407 0.50510 1.00000
  Al1 Al 0.08623 0.33565 0.75308 1.00000
  Si1 Si 0.75170 0.66721 0.75775 1.00000
  Si2 Si 0.91826 0.67002 0.24920 1.00000
  Si3 Si 0.25282 0.33563 0.24904 1.00000
  Ni1 Ni 0.32957 0.65426 0.50313 1.00000
  O1 O 0.97879 0.98941 0.80926 1.00000
  O2 O 0.06607 0.00269 0.19429 1.00000
  O3 O 0.88405 0.45950 0.81021 1.00000
  O4 O 0.44962 0.55471 0.81179 1.00000
  O5 O 0.06842 0.50367 0.19610 1.00000
  O6 O 0.56676 0.50196 0.19384 1.00000
  O7 O 0.03075 0.33220 0.59200 1.00000
  O8 O 0.69866 0.66324 0.60399 1.00000
  O9 O 0.96203 0.66918 0.39737 1.00000
  O10 O 0.30334 0.32995 0.39720 1.00000
  F1 F 0.36055 0.00061 0.58861 1.00000
  F2 F 0.63268 0.99556 0.40631 1.00000

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