Ba3AlF9

Alexandria ALEX

Alex-ID: agm005285836 · Space group: Pnc2 (#30)

Alexandria Database API

Basic Information

Formula

Ba3AlF9

Alex-ID

agm005285836

Elements

Sites

104

Space group

Pnc2 (#30)

Crystal system

orthorhombic

Volume

1,707.34

Å³

Cell a

7.6610

Cell b

14.7554

Cell c

15.1037

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3AlF9

24.00 · 23.1%

8.00 · 7.7%

72.00 · 69.2%

Energy & Stability

Energy above hull

0.0181

eV/atom

Formation energy

-4.1051

eV/atom

Corrected total energy

-605.3178

Raw total energy

-605.3178

Electronic Structure

Indirect band gap

6.7288

Direct band gap

6.7443

DOS at Fermi level

0.0000

Total magnetisation

1.2136

μB

Additional Information

Prototype ID

AB3C9_71_spg30

Decomposition

Ba3Al2F12 BaF2

Computed at

2023-04-29 18:13:22.431046

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: agm005285836).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005285836
data_agm005285836
_cell_length_a     7.66098
_cell_length_b     14.75544
_cell_length_c     15.10367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1707.33638
_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 0.73730 0.40171 0.11062 1.00000
  Ba2 Ba 0.00000 0.85697 0.00000 1.00000
  Ba3 Ba 0.24186 0.19819 0.68769 1.00000
  Ba4 Ba 0.24186 0.69819 0.81231 1.00000
  Ba5 Ba 0.74942 0.27976 0.77150 1.00000
  Ba6 Ba 0.49333 0.00478 0.14515 1.00000
  Ba7 Ba 0.25058 0.27976 0.22850 1.00000
  Ba8 Ba 0.26270 0.40171 0.88938 1.00000
  Ba9 Ba 0.50667 0.00478 0.85485 1.00000
  Ba10 Ba 0.50667 0.50478 0.64515 1.00000
  Ba11 Ba 0.49333 0.50478 0.35485 1.00000
  Ba12 Ba 0.77194 0.06972 0.59519 1.00000
  Ba13 Ba 0.00000 0.17716 0.00000 1.00000
  Ba14 Ba 0.22806 0.06972 0.40481 1.00000
  Ba15 Ba 0.00000 0.67716 0.50000 1.00000
  Ba16 Ba 0.77194 0.56972 0.90481 1.00000
  Ba17 Ba 0.75814 0.69819 0.18769 1.00000
  Ba18 Ba 0.00000 0.35697 0.50000 1.00000
  Ba19 Ba 0.25058 0.77976 0.27150 1.00000
  Ba20 Ba 0.75814 0.19819 0.31231 1.00000
  Ba21 Ba 0.26270 0.90171 0.61062 1.00000
  Ba22 Ba 0.74942 0.77976 0.72850 1.00000
  Ba23 Ba 0.22806 0.56972 0.09519 1.00000
  Ba24 Ba 0.73730 0.90171 0.38938 1.00000
  Al1 Al 0.50000 0.81038 0.00000 1.00000
  Al2 Al 0.50000 0.20646 0.00000 1.00000
  Al3 Al 0.98367 0.48438 0.30030 1.00000
  Al4 Al 0.50000 0.70646 0.50000 1.00000
  Al5 Al 0.01633 0.98438 0.80030 1.00000
  Al6 Al 0.01633 0.48438 0.69970 1.00000
  Al7 Al 0.98367 0.98438 0.19970 1.00000
  Al8 Al 0.50000 0.31038 0.50000 1.00000
  F1 F 0.67053 0.28860 0.97272 1.00000
  F2 F 0.50000 0.49312 0.00000 1.00000
  F3 F 0.93420 0.25185 0.15870 1.00000
  F4 F 0.43783 0.20930 0.88244 1.00000
  F5 F 0.21826 0.53336 0.74498 1.00000
  F6 F 0.65900 0.90340 0.00846 1.00000
  F7 F 0.14988 0.88022 0.81664 1.00000
  F8 F 0.67248 0.22704 0.48817 1.00000
  F9 F 0.34100 0.40340 0.50846 1.00000
  F10 F 0.56217 0.70930 0.38244 1.00000
  F11 F 0.34001 0.11596 0.02294 1.00000
  F12 F 0.67053 0.78860 0.52728 1.00000
  F13 F 0.32947 0.28860 0.02728 1.00000
  F14 F 0.13804 0.56547 0.92650 1.00000
  F15 F 0.32947 0.78860 0.47272 1.00000
  F16 F 0.92604 0.22827 0.62816 1.00000
  F17 F 0.44933 0.92103 0.29818 1.00000
  F18 F 0.07396 0.72827 0.12816 1.00000
  F19 F 0.07511 0.52218 0.58984 1.00000
  F20 F 0.50000 0.99312 0.50000 1.00000
  F21 F 0.93420 0.75185 0.34130 1.00000
  F22 F 0.34001 0.61596 0.47706 1.00000
  F23 F 0.65999 0.11596 0.97706 1.00000
  F24 F 0.00000 0.37435 0.00000 1.00000
  F25 F 0.06580 0.25185 0.84130 1.00000
  F26 F 0.10666 0.08678 0.22203 1.00000
  F27 F 0.65900 0.40340 0.49154 1.00000
  F28 F 0.51900 0.31228 0.62288 1.00000
  F29 F 0.04767 0.44100 0.19072 1.00000
  F30 F 0.00000 0.87435 0.50000 1.00000
  F31 F 0.92489 0.52218 0.41016 1.00000
  F32 F 0.43783 0.70930 0.61756 1.00000
  F33 F 0.56217 0.20930 0.11756 1.00000
  F34 F 0.89334 0.08678 0.77797 1.00000
  F35 F 0.95233 0.94100 0.69072 1.00000
  F36 F 0.85012 0.38022 0.31664 1.00000
  F37 F 0.07511 0.02218 0.91016 1.00000
  F38 F 0.92604 0.72827 0.87184 1.00000
  F39 F 0.78174 0.03336 0.24498 1.00000
  F40 F 0.92489 0.02218 0.08984 1.00000
  F41 F 0.48100 0.31228 0.37712 1.00000
  F42 F 0.85012 0.88022 0.18336 1.00000
  F43 F 0.17241 0.92555 0.15448 1.00000
  F44 F 0.51900 0.81228 0.87712 1.00000
  F45 F 0.07396 0.22827 0.37184 1.00000
  F46 F 0.44340 0.13441 0.28299 1.00000
  F47 F 0.34100 0.90340 0.99154 1.00000
  F48 F 0.17241 0.42555 0.34552 1.00000
  F49 F 0.55660 0.13441 0.71701 1.00000
  F50 F 0.32752 0.22704 0.51183 1.00000
  F51 F 0.82759 0.42555 0.65448 1.00000
  F52 F 0.86196 0.06547 0.42650 1.00000
  F53 F 0.32752 0.72704 0.98817 1.00000
  F54 F 0.55660 0.63441 0.78299 1.00000
  F55 F 0.10666 0.58678 0.27797 1.00000
  F56 F 0.55067 0.42103 0.79818 1.00000
  F57 F 0.44933 0.42103 0.20182 1.00000
  F58 F 0.14988 0.38022 0.68336 1.00000
  F59 F 0.21826 0.03336 0.75502 1.00000
  F60 F 0.95233 0.44100 0.80928 1.00000
  F61 F 0.13804 0.06547 0.57350 1.00000
  F62 F 0.82759 0.92555 0.84552 1.00000
  F63 F 0.65999 0.61596 0.52294 1.00000
  F64 F 0.06580 0.75185 0.65870 1.00000
  F65 F 0.04767 0.94100 0.30928 1.00000
  F66 F 0.78174 0.53336 0.25502 1.00000
  F67 F 0.67248 0.72704 0.01183 1.00000
  F68 F 0.89334 0.58678 0.72203 1.00000
  F69 F 0.48100 0.81228 0.12288 1.00000
  F70 F 0.55067 0.92103 0.70182 1.00000
  F71 F 0.86196 0.56547 0.07350 1.00000
  F72 F 0.44340 0.63441 0.21701 1.00000

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