Navigation

HEAS Data Platform · Materials Science Database

Ba6MgSc2C2(O3F7)2

Alexandria ALEX

Alex-ID: agm005226646 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba6MgSc2C2(O3F7)2
Alex-ID
agm005226646
Elements
6
Sites
31
Space group
P1 (#1)
Crystal system
triclinic
Volume
523.95
ų
Cell a
6.6679
Å
Cell b
8.8343
Å
Cell c
9.0041
Å
α angle
97.54
°
β angle
94.32
°
γ angle
91.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6MgSc2C2(O3F7)2
Ba
6.00 · 19.4%
Mg
1.00 · 3.2%
Sc
2.00 · 6.5%
C
2.00 · 6.5%
O
6.00 · 19.4%
F
14.00 · 45.2%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
-3.5147
eV/atom
Corrected total energy
-202.8347
eV
Raw total energy
-198.6210
eV

Electronic Structure

Indirect band gap
0.8999
eV
Direct band gap
0.9424
eV
DOS at Fermi level
-0.1668
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6E6F14_1_spg1

Decomposition

BaMg2F6 BaCO3 Ba3ScCO3F7 BaF2 Sc2O3 C

Computed at

2023-05-15 11:44:25.338012

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: agm005226646).

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 agm005226646
data_agm005226646
_cell_length_a     6.66793
_cell_length_b     8.83425
_cell_length_c     9.00407
_cell_angle_alpha  97.54164
_cell_angle_beta   94.31732
_cell_angle_gamma  91.55437
_cell_volume       523.94797
_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 0.86995 0.59916 0.84770 1.00000
  Ba2 Ba 0.21298 0.85536 0.61797 1.00000
  Ba3 Ba 0.73216 0.16088 0.40363 1.00000
  Ba4 Ba 0.19170 0.94043 0.13073 1.00000
  Ba5 Ba 0.71657 0.10176 0.91820 1.00000
  Ba6 Ba 0.26737 0.41715 0.17956 1.00000
  Mg1 Mg 0.38600 0.63269 0.90152 1.00000
  Sc1 Sc 0.75330 0.73735 0.27164 1.00000
  Sc2 Sc 0.25861 0.26186 0.73034 1.00000
  C1 C 0.74972 0.54482 0.47090 1.00000
  C2 C 0.24820 0.47071 0.54320 1.00000
  O1 O 0.76267 0.44680 0.56339 1.00000
  O2 O 0.21496 0.50397 0.68727 1.00000
  O3 O 0.82240 0.68513 0.50475 1.00000
  O4 O 0.66615 0.50987 0.33329 1.00000
  O5 O 0.25384 0.57360 0.45781 1.00000
  O6 O 0.27412 0.32668 0.49897 1.00000
  F1 F 0.48092 0.16538 0.16835 1.00000
  F2 F 0.76976 0.89958 0.11732 1.00000
  F3 F 0.30686 0.09401 0.87314 1.00000
  F4 F 0.54026 0.76153 0.78337 1.00000
  F5 F 0.60516 0.61845 0.07266 1.00000
  F6 F 0.47882 0.11411 0.63276 1.00000
  F7 F 0.97280 0.91203 0.37295 1.00000
  F8 F 0.51076 0.86602 0.33838 1.00000
  F9 F 0.99895 0.64636 0.18036 1.00000
  F10 F 0.04730 0.32918 0.88869 1.00000
  F11 F 0.96867 0.89060 0.84390 1.00000
  F12 F 0.97160 0.20028 0.17250 1.00000
  F13 F 0.01781 0.12925 0.63288 1.00000
  F14 F 0.50171 0.37639 0.86187 1.00000
Get direct link