Ba5Y3F19
Alexandria ALEXAlex-ID: agm006234064 · Space group: I4cm (#108)
Basic Information
Formula
Ba5Y3F19
Alex-ID
agm006234064
Elements
3
Sites
54
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,044.83
ų
Cell a
11.9254
Å
Cell b
11.9254
Å
Cell c
11.9254
Å
α angle
97.09
°
β angle
97.09
°
γ angle
138.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Y3F19
Ba
10.00 · 18.5%
Y
6.00 · 11.1%
F
38.00 · 70.4%
Energy & Stability
Energy above hull
0.0790
eV/atom
Formation energy
-4.2473
eV/atom
Corrected total energy
-341.3403
eV
Raw total energy
-341.3403
eV
Electronic Structure
Indirect band gap
6.4403
eV
Direct band gap
6.4403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9494
μB
Additional Information
Prototype ID
A3B5C19_2_spg108
Decomposition
Ba4Y3F17 BaF2
Computed at
2024-11-09 16:15:34
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: agm006234064).
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 agm006234064
data_agm006234064
_cell_length_a 11.92539
_cell_length_b 11.92539
_cell_length_c 11.92539
_cell_angle_alpha 97.09470
_cell_angle_beta 97.09470
_cell_angle_gamma 138.84923
_cell_volume 1044.82821
_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 0.28569 0.78569 0.50000 1.00000
Ba2 Ba 0.71924 0.53912 0.29962 1.00000
Ba3 Ba 0.73949 0.03912 0.81988 1.00000
Ba4 Ba 0.03912 0.21924 0.29962 1.00000
Ba5 Ba 0.41961 0.71924 0.18012 1.00000
Ba6 Ba 0.53912 0.23949 0.81988 1.00000
Ba7 Ba 0.91961 0.73949 0.70038 1.00000
Ba8 Ba 0.23949 0.41961 0.70038 1.00000
Ba9 Ba 0.21924 0.91961 0.18012 1.00000
Ba10 Ba 0.78569 0.28569 0.50000 1.00000
Y1 Y 0.81746 0.31746 0.16135 1.00000
Y2 Y 0.88838 0.88838 0.00000 1.00000
Y3 Y 0.38838 0.38838 0.00000 1.00000
Y4 Y 0.31746 0.15611 0.50000 1.00000
Y5 Y 0.65611 0.81746 0.50000 1.00000
Y6 Y 0.15611 0.65611 0.83865 1.00000
F1 F 0.06130 0.40822 0.16515 1.00000
F2 F 0.90822 0.56130 0.16515 1.00000
F3 F 0.96616 0.46616 0.35668 1.00000
F4 F 0.50619 0.72487 0.62981 1.00000
F5 F 0.59506 0.22487 0.21867 1.00000
F6 F 0.98842 0.79588 0.96933 1.00000
F7 F 0.64000 0.64000 0.00000 1.00000
F8 F 0.14000 0.14000 0.00000 1.00000
F9 F 0.48842 0.51909 0.19254 1.00000
F10 F 0.09506 0.87639 0.37019 1.00000
F11 F 0.10948 0.60948 0.64332 1.00000
F12 F 0.54091 0.04091 0.70622 1.00000
F13 F 0.83469 0.54091 0.50000 1.00000
F14 F 0.01909 0.98842 0.19254 1.00000
F15 F 0.29588 0.48842 0.96933 1.00000
F16 F 0.22487 0.00619 0.62981 1.00000
F17 F 0.74266 0.70892 0.50000 1.00000
F18 F 0.70892 0.20892 0.96626 1.00000
F19 F 0.74306 0.90822 0.34691 1.00000
F20 F 0.24306 0.89615 0.83485 1.00000
F21 F 0.56130 0.39615 0.65309 1.00000
F22 F 0.24266 0.74266 0.03374 1.00000
F23 F 0.20892 0.24266 0.50000 1.00000
F24 F 0.37639 0.59506 0.37019 1.00000
F25 F 0.72487 0.09506 0.21867 1.00000
F26 F 0.79588 0.82655 0.80746 1.00000
F27 F 0.51909 0.32655 0.03067 1.00000
F28 F 0.33469 0.83469 0.29378 1.00000
F29 F 0.04091 0.33469 0.50000 1.00000
F30 F 0.89615 0.06130 0.65309 1.00000
F31 F 0.60948 0.96616 0.50000 1.00000
F32 F 0.32655 0.29588 0.80746 1.00000
F33 F 0.82655 0.01909 0.03067 1.00000
F34 F 0.00619 0.37639 0.78133 1.00000
F35 F 0.46616 0.10948 0.50000 1.00000
F36 F 0.40822 0.24306 0.34691 1.00000
F37 F 0.39615 0.74306 0.83485 1.00000
F38 F 0.87639 0.50619 0.78133 1.00000
