KBaV2F9
Alexandria ALEXAlex-ID: agm021706478 · Space group: P2_1/c (#14)
Basic Information
Formula
KBaV2F9
Alex-ID
agm021706478
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
792.24
ų
Cell a
5.7152
Å
Cell b
18.0375
Å
Cell c
9.4456
Å
α angle
90.00
°
β angle
125.55
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBaV2F9
K
4.00 · 7.7%
Ba
4.00 · 7.7%
V
8.00 · 15.4%
F
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.4735
eV/atom
Corrected total energy
-316.8117
eV
Raw total energy
-303.3557
eV
Electronic Structure
Indirect band gap
2.2276
eV
Direct band gap
2.2276
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABC2D9_10_spg14
Decomposition
KBaV2F9
Computed at
2025-01-25 18:26:44
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: agm021706478).
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 agm021706478
data_agm021706478
_cell_length_a 5.71519
_cell_length_b 18.03745
_cell_length_c 9.44563
_cell_angle_alpha 90.00000
_cell_angle_beta 125.54876
_cell_angle_gamma 90.00000
_cell_volume 792.24384
_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
K1 K 0.43378 0.96061 0.17365 1.00000
K2 K 0.56622 0.46061 0.32635 1.00000
K3 K 0.43378 0.53939 0.67365 1.00000
K4 K 0.56622 0.03939 0.82635 1.00000
Ba1 Ba 0.67976 0.71990 0.41189 1.00000
Ba2 Ba 0.32024 0.21990 0.08811 1.00000
Ba3 Ba 0.32024 0.28010 0.58811 1.00000
Ba4 Ba 0.67976 0.78010 0.91189 1.00000
V1 V 0.92940 0.58471 0.21486 1.00000
V2 V 0.87401 0.12327 0.59925 1.00000
V3 V 0.12599 0.87673 0.40075 1.00000
V4 V 0.87401 0.37673 0.09925 1.00000
V5 V 0.92940 0.91529 0.71486 1.00000
V6 V 0.07060 0.41529 0.78514 1.00000
V7 V 0.12599 0.62327 0.90075 1.00000
V8 V 0.07060 0.08471 0.28514 1.00000
F1 F 0.50094 0.92908 0.57790 1.00000
F2 F 0.49906 0.42908 0.92210 1.00000
F3 F 0.49906 0.07092 0.42210 1.00000
F4 F 0.50094 0.57092 0.07790 1.00000
F5 F 0.22191 0.79121 0.55103 1.00000
F6 F 0.77809 0.29121 0.94897 1.00000
F7 F 0.77809 0.20879 0.44897 1.00000
F8 F 0.22191 0.70879 0.05103 1.00000
F9 F 0.02295 0.52769 0.76240 1.00000
F10 F 0.97705 0.02769 0.73760 1.00000
F11 F 0.97705 0.47231 0.23760 1.00000
F12 F 0.02295 0.97231 0.26240 1.00000
F13 F 0.29401 0.66555 0.79171 1.00000
F14 F 0.70599 0.16555 0.70829 1.00000
F15 F 0.70599 0.33445 0.20829 1.00000
F16 F 0.29401 0.83445 0.29171 1.00000
F17 F 0.34255 0.59472 0.35887 1.00000
F18 F 0.65745 0.09472 0.14113 1.00000
F19 F 0.65745 0.40528 0.64113 1.00000
F20 F 0.34255 0.90528 0.85887 1.00000
F21 F 0.07503 0.07880 0.49937 1.00000
F22 F 0.92497 0.57880 0.00063 1.00000
F23 F 0.92497 0.92120 0.50063 1.00000
F24 F 0.07503 0.42120 0.99937 1.00000
F25 F 0.86324 0.69087 0.19070 1.00000
F26 F 0.13676 0.19087 0.30930 1.00000
F27 F 0.13676 0.30913 0.80930 1.00000
F28 F 0.86324 0.80913 0.69070 1.00000
F29 F 0.07862 0.08789 0.08181 1.00000
F30 F 0.92138 0.58789 0.41819 1.00000
F31 F 0.92138 0.91211 0.91819 1.00000
F32 F 0.07862 0.41211 0.58181 1.00000
F33 F 0.75171 0.83524 0.22019 1.00000
F34 F 0.24829 0.33524 0.27981 1.00000
F35 F 0.24829 0.16476 0.77981 1.00000
F36 F 0.75171 0.66476 0.72019 1.00000
