Ba2AlW2F11
Alexandria ALEXAlex-ID: agm006229596 · Space group: P3_2 (#145)
Basic Information
Formula
Ba2AlW2F11
Alex-ID
agm006229596
Elements
4
Sites
48
Space group
P3_2 (#145)
Crystal system
trigonal
Volume
785.17
ų
Cell a
7.6760
Å
Cell b
7.6760
Å
Cell c
15.3872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlW2F11
Ba
6.00 · 12.5%
Al
3.00 · 6.3%
W
6.00 · 12.5%
F
33.00 · 68.8%
Energy & Stability
Energy above hull
0.3423
eV/atom
Formation energy
-3.1235
eV/atom
Corrected total energy
-297.2961
eV
Raw total energy
-271.1901
eV
Electronic Structure
Indirect band gap
1.5092
eV
Direct band gap
1.5092
eV
DOS at Fermi level
-0.0003
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
AB2C2D11_0_spg145
Decomposition
BaAlF5 BaWF6 W
Computed at
2024-08-25 00:12:37.736933
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: agm006229596).
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 agm006229596
data_agm006229596
_cell_length_a 7.67601
_cell_length_b 7.67601
_cell_length_c 15.38721
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 785.16639
_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 0.84892 0.84453 0.64594 1.00000
Ba2 Ba 0.50231 0.13644 0.78491 1.00000
Ba3 Ba 0.99561 0.15108 0.97928 1.00000
Ba4 Ba 0.86356 0.36587 0.45158 1.00000
Ba5 Ba 0.63413 0.49769 0.11825 1.00000
Ba6 Ba 0.15547 0.00439 0.31261 1.00000
Al1 Al 0.50901 0.68364 0.87503 1.00000
Al2 Al 0.17463 0.49099 0.20836 1.00000
Al3 Al 0.31636 0.82537 0.54169 1.00000
W1 W 0.96740 0.66318 0.88947 1.00000
W2 W 0.08805 0.42182 0.72666 1.00000
W3 W 0.57818 0.66623 0.39333 1.00000
W4 W 0.69578 0.03260 0.22280 1.00000
W5 W 0.33377 0.91195 0.05999 1.00000
W6 W 0.33682 0.30422 0.55614 1.00000
F1 F 0.02022 0.76312 0.02414 1.00000
F2 F 0.81144 0.34638 0.91489 1.00000
F3 F 0.74291 0.97978 0.35748 1.00000
F4 F 0.51478 0.05639 0.49586 1.00000
F5 F 0.84458 0.86730 0.19282 1.00000
F6 F 0.14166 0.27054 0.14727 1.00000
F7 F 0.94361 0.45839 0.16253 1.00000
F8 F 0.72946 0.87112 0.81393 1.00000
F9 F 0.02272 0.15542 0.52615 1.00000
F10 F 0.65304 0.07407 0.08720 1.00000
F11 F 0.54161 0.48522 0.82920 1.00000
F12 F 0.23688 0.25709 0.69081 1.00000
F13 F 0.66413 0.71983 0.97177 1.00000
F14 F 0.36464 0.18757 0.01703 1.00000
F15 F 0.05570 0.33587 0.30510 1.00000
F16 F 0.65362 0.46506 0.58155 1.00000
F17 F 0.48033 0.89686 0.91244 1.00000
F18 F 0.42103 0.34696 0.42053 1.00000
F19 F 0.32293 0.67837 0.44341 1.00000
F20 F 0.28017 0.94430 0.63843 1.00000
F21 F 0.35544 0.67707 0.77674 1.00000
F22 F 0.81243 0.17707 0.68370 1.00000
F23 F 0.82293 0.63536 0.35037 1.00000
F24 F 0.41652 0.51967 0.24578 1.00000
F25 F 0.92593 0.57897 0.75387 1.00000
F26 F 0.13270 0.97728 0.85949 1.00000
F27 F 0.53494 0.18856 0.24822 1.00000
F28 F 0.28040 0.50440 0.92912 1.00000
F29 F 0.22400 0.71960 0.26246 1.00000
F30 F 0.32163 0.64456 0.11008 1.00000
F31 F 0.12888 0.85834 0.48060 1.00000
F32 F 0.10314 0.58348 0.57911 1.00000
F33 F 0.49560 0.77600 0.59579 1.00000
