Ba3Ga2Cu2F16
Alexandria ALEXAlex-ID: agm008595709 · Space group: P2_1 (#4)
Basic Information
Formula
Ba3Ga2Cu2F16
Alex-ID
agm008595709
Elements
4
Sites
46
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
672.49
ų
Cell a
7.5806
Å
Cell b
5.4786
Å
Cell c
16.3103
Å
α angle
90.00
°
β angle
96.89
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ga2Cu2F16
Ba
6.00 · 13.0%
Ga
4.00 · 8.7%
Cu
4.00 · 8.7%
F
32.00 · 69.6%
Energy & Stability
Energy above hull
0.0054
eV/atom
Formation energy
-3.1745
eV/atom
Corrected total energy
-231.7796
eV
Raw total energy
-231.7796
eV
Electronic Structure
Indirect band gap
0.6384
eV
Direct band gap
0.6976
eV
DOS at Fermi level
-0.6459
Total magnetisation
4.0262
μB
Additional Information
Prototype ID
A2B2C3D16_1_spg4
Decomposition
BaCuF4 BaGaF5 BaGaCuF7
Computed at
2025-01-08 00:57:13
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: agm008595709).
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 agm008595709
data_agm008595709
_cell_length_a 7.58057
_cell_length_b 5.47855
_cell_length_c 16.31035
_cell_angle_alpha 90.00000
_cell_angle_beta 96.88743
_cell_angle_gamma 90.00000
_cell_volume 672.48926
_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 0.30669 0.75488 0.31538 1.00000
Ba2 Ba 0.83224 0.23164 0.38320 1.00000
Ba3 Ba 0.16776 0.73164 0.61680 1.00000
Ba4 Ba 0.69331 0.25488 0.68462 1.00000
Ba5 Ba 0.25629 0.81583 0.03033 1.00000
Ba6 Ba 0.74371 0.31583 0.96967 1.00000
Ga1 Ga 0.07850 0.31987 0.15924 1.00000
Ga2 Ga 0.32596 0.26278 0.47545 1.00000
Ga3 Ga 0.67404 0.76278 0.52455 1.00000
Ga4 Ga 0.92150 0.81987 0.84076 1.00000
Cu1 Cu 0.21884 0.29039 0.80615 1.00000
Cu2 Cu 0.43678 0.81067 0.83007 1.00000
Cu3 Cu 0.78116 0.79039 0.19385 1.00000
Cu4 Cu 0.56322 0.31067 0.16993 1.00000
F1 F 0.36678 0.98393 0.73116 1.00000
F2 F 0.09908 0.30236 0.04201 1.00000
F3 F 0.85356 0.16543 0.13385 1.00000
F4 F 0.78447 0.53256 0.82175 1.00000
F5 F 0.59551 0.99938 0.23395 1.00000
F6 F 0.30353 0.28267 0.58874 1.00000
F7 F 0.21553 0.03256 0.17825 1.00000
F8 F 0.59986 0.74300 0.63053 1.00000
F9 F 0.81487 0.47949 0.54289 1.00000
F10 F 0.40014 0.24300 0.36947 1.00000
F11 F 0.90092 0.80236 0.95799 1.00000
F12 F 0.45330 0.58437 0.48655 1.00000
F13 F 0.05338 0.37893 0.71290 1.00000
F14 F 0.69647 0.78267 0.41126 1.00000
F15 F 0.95985 0.63629 0.13328 1.00000
F16 F 0.18513 0.97949 0.45711 1.00000
F17 F 0.29478 0.51379 0.17031 1.00000
F18 F 0.49848 0.16365 0.06599 1.00000
F19 F 0.54670 0.08437 0.51345 1.00000
F20 F 0.63322 0.48393 0.26884 1.00000
F21 F 0.14644 0.66543 0.86615 1.00000
F22 F 0.40449 0.49938 0.76605 1.00000
F23 F 0.05761 0.37658 0.27183 1.00000
F24 F 0.39131 0.12963 0.88830 1.00000
F25 F 0.12724 0.46838 0.44570 1.00000
F26 F 0.87276 0.96838 0.55430 1.00000
F27 F 0.70522 0.01379 0.82969 1.00000
F28 F 0.50152 0.66365 0.93401 1.00000
F29 F 0.94239 0.87658 0.72817 1.00000
F30 F 0.60869 0.62963 0.11170 1.00000
F31 F 0.04015 0.13629 0.86672 1.00000
F32 F 0.94662 0.87893 0.28710 1.00000
