Ba6MgSc2C2(O3F7)2

Alexandria ALEX

Alex-ID: agm005285082 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba6MgSc2C2(O3F7)2

Alex-ID

agm005285082

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

523.75

Å³

Cell a

6.9157

Cell b

8.7354

Cell c

8.7354

α angle

95.95

β angle

92.79

γ angle

87.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6MgSc2C2(O3F7)2

6.00 · 19.4%

1.00 · 3.2%

2.00 · 6.5%

6.00 · 19.4%

14.00 · 45.2%

Energy & Stability

Energy above hull

0.2056

eV/atom

Formation energy

-3.5198

eV/atom

Corrected total energy

-202.9941

Raw total energy

-198.7804

Electronic Structure

Indirect band gap

1.0787

Direct band gap

1.1403

DOS at Fermi level

-0.0270

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D6E6F14_11_spg8

Decomposition

BaMg2F6 BaCO3 Ba3ScCO3F7 BaF2 Sc2O3 C

Computed at

2024-10-20 13:44:59

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: agm005285082).

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 agm005285082
data_agm005285082
_cell_length_a     6.91575
_cell_length_b     8.73544
_cell_length_c     8.73544
_cell_angle_alpha  95.95354
_cell_angle_beta   92.79293
_cell_angle_gamma  87.20707
_cell_volume       523.74924
_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
  Ba1 Ba 0.27753 0.87199 0.62169 1.00000
  Ba2 Ba 0.79525 0.63379 0.86628 1.00000
  Ba3 Ba 0.27753 0.37831 0.12801 1.00000
  Ba4 Ba 0.76453 0.13572 0.86428 1.00000
  Ba5 Ba 0.29764 0.92545 0.07455 1.00000
  Ba6 Ba 0.79525 0.13372 0.36621 1.00000
  Mg1 Mg 0.00453 0.71525 0.28475 1.00000
  Sc1 Sc 0.24546 0.29358 0.70642 1.00000
  Sc2 Sc 0.61657 0.67820 0.32180 1.00000
  C1 C 0.21283 0.49834 0.50166 1.00000
  C2 C 0.66551 0.48118 0.51882 1.00000
  O1 O 0.22823 0.59794 0.40206 1.00000
  O2 O 0.62585 0.62840 0.56277 1.00000
  O3 O 0.20729 0.54141 0.64835 1.00000
  O4 O 0.20729 0.35165 0.45859 1.00000
  O5 O 0.74526 0.39051 0.60949 1.00000
  O6 O 0.62585 0.43723 0.37160 1.00000
  F1 F 0.55052 0.15227 0.12630 1.00000
  F2 F 0.27010 0.12984 0.87016 1.00000
  F3 F 0.76391 0.82786 0.17214 1.00000
  F4 F 0.55052 0.87370 0.84773 1.00000
  F5 F 0.46359 0.14446 0.61992 1.00000
  F6 F 0.51536 0.61161 0.10468 1.00000
  F7 F 0.03366 0.37482 0.86758 1.00000
  F8 F 0.46359 0.38008 0.85554 1.00000
  F9 F 0.03366 0.13242 0.62518 1.00000
  F10 F 0.11021 0.91850 0.33903 1.00000
  F11 F 0.00823 0.87480 0.84077 1.00000
  F12 F 0.00823 0.15923 0.12520 1.00000
  F13 F 0.11021 0.66097 0.08150 1.00000
  F14 F 0.51536 0.89532 0.38839 1.00000

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