Ba2Fe3F10
Alexandria ALEXAlex-ID: agm006229698 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2Fe3F10
Alex-ID
agm006229698
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
895.68
ų
Cell a
6.3177
Å
Cell b
8.0860
Å
Cell c
18.8299
Å
α angle
68.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe3F10
Ba
8.00 · 13.3%
Fe
12.00 · 20.0%
F
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0062
eV/atom
Formation energy
-3.3072
eV/atom
Corrected total energy
-372.1854
eV
Raw total energy
-339.3894
eV
Electronic Structure
Indirect band gap
3.2352
eV
Direct band gap
3.2352
eV
DOS at Fermi level
0.0000
Total magnetisation
48.0000
μB
Additional Information
Prototype ID
A2B3C10_34_spg14
Decomposition
FeF2 BaF2
Computed at
2024-11-09 13:37:38
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: agm006229698).
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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229698
data_agm006229698
_cell_length_a 6.31767
_cell_length_b 8.08604
_cell_length_c 18.82989
_cell_angle_alpha 68.61318
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.68465
_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 0.99525 0.18884 0.21495 1.00000
Ba2 Ba 0.49525 0.81116 0.28505 1.00000
Ba3 Ba 0.00475 0.81116 0.78505 1.00000
Ba4 Ba 0.50475 0.18884 0.71495 1.00000
Ba5 Ba 0.01357 0.78280 0.11310 1.00000
Ba6 Ba 0.51357 0.21720 0.38690 1.00000
Ba7 Ba 0.98643 0.21720 0.88690 1.00000
Ba8 Ba 0.48643 0.78280 0.61310 1.00000
Fe1 Fe 0.75605 0.50728 0.99880 1.00000
Fe2 Fe 0.25605 0.49272 0.50120 1.00000
Fe3 Fe 0.24395 0.49272 0.00120 1.00000
Fe4 Fe 0.74395 0.50728 0.49880 1.00000
Fe5 Fe 0.00489 0.51417 0.32162 1.00000
Fe6 Fe 0.50489 0.48583 0.17838 1.00000
Fe7 Fe 0.99511 0.48583 0.67838 1.00000
Fe8 Fe 0.49511 0.51417 0.82162 1.00000
Fe9 Fe 0.00435 0.95781 0.42252 1.00000
Fe10 Fe 0.50435 0.04219 0.07748 1.00000
Fe11 Fe 0.99565 0.04219 0.57748 1.00000
Fe12 Fe 0.49565 0.95781 0.92252 1.00000
F1 F 0.25250 0.44046 0.25991 1.00000
F2 F 0.75250 0.55954 0.24009 1.00000
F3 F 0.74750 0.55954 0.74009 1.00000
F4 F 0.24750 0.44046 0.75991 1.00000
F5 F 0.27946 0.01435 0.99315 1.00000
F6 F 0.77946 0.98565 0.50685 1.00000
F7 F 0.72054 0.98565 0.00685 1.00000
F8 F 0.22054 0.01435 0.49315 1.00000
F9 F 0.07633 0.76817 0.26195 1.00000
F10 F 0.57633 0.23183 0.23805 1.00000
F11 F 0.92367 0.23183 0.73805 1.00000
F12 F 0.42367 0.76817 0.76195 1.00000
F13 F 0.99230 0.31049 0.01724 1.00000
F14 F 0.49230 0.68951 0.48276 1.00000
F15 F 0.00759 0.68260 0.47624 1.00000
F16 F 0.00770 0.68951 0.98276 1.00000
F17 F 0.94420 0.24789 0.36132 1.00000
F18 F 0.44420 0.75211 0.13868 1.00000
F19 F 0.05580 0.75211 0.63868 1.00000
F20 F 0.55580 0.24789 0.86132 1.00000
F21 F 0.26191 0.46691 0.61344 1.00000
F22 F 0.76191 0.53309 0.88656 1.00000
F23 F 0.73809 0.53309 0.38656 1.00000
F24 F 0.23809 0.46691 0.11344 1.00000
F25 F 0.72722 0.49047 0.60987 1.00000
F26 F 0.22722 0.50953 0.89013 1.00000
F27 F 0.27278 0.50953 0.39013 1.00000
F28 F 0.77278 0.49047 0.10987 1.00000
F29 F 0.72665 0.95423 0.85021 1.00000
F30 F 0.22665 0.04577 0.64979 1.00000
F31 F 0.27335 0.04577 0.14979 1.00000
F32 F 0.77335 0.95423 0.35021 1.00000
F33 F 0.25150 0.00681 0.84110 1.00000
F34 F 0.75150 0.99319 0.65890 1.00000
F35 F 0.74850 0.99319 0.15890 1.00000
F36 F 0.24850 0.00681 0.34110 1.00000
F37 F 0.49241 0.68260 0.97624 1.00000
F38 F 0.99241 0.31740 0.52376 1.00000
F39 F 0.50759 0.31740 0.02376 1.00000
F40 F 0.50770 0.31049 0.51724 1.00000
