Ba5Mg2B4(O6F)2
Alexandria ALEXAlex-ID: agm010141905 · Space group: C2/c (#15)
Basic Information
Formula
Ba5Mg2B4(O6F)2
Alex-ID
agm010141905
Elements
5
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
754.97
ų
Cell a
13.4767
Å
Cell b
13.4767
Å
Cell c
8.1052
Å
α angle
75.54
°
β angle
75.54
°
γ angle
32.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Mg2B4(O6F)2
Ba
10.00 · 20.0%
Mg
4.00 · 8.0%
B
8.00 · 16.0%
O
24.00 · 48.0%
F
4.00 · 8.0%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-3.2540
eV/atom
Corrected total energy
-366.4022
eV
Raw total energy
-349.5472
eV
Electronic Structure
Indirect band gap
3.9812
eV
Direct band gap
4.0437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C4D5E12_0_spg15
Decomposition
BaMgBO3F Ba2Mg(BO3)2 Ba5B3O9F
Computed at
2024-09-13 11:16:08.657751
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: agm010141905).
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 agm010141905
data_agm010141905
_cell_length_a 13.47670
_cell_length_b 13.47670
_cell_length_c 8.10524
_cell_angle_alpha 75.54055
_cell_angle_beta 75.54055
_cell_angle_gamma 32.07929
_cell_volume 754.96651
_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 0.92957 0.73483 0.39560 1.00000
Ba2 Ba 0.26517 0.07043 0.10440 1.00000
Ba3 Ba 0.07043 0.26517 0.60440 1.00000
Ba4 Ba 0.73483 0.92957 0.89560 1.00000
Ba5 Ba 0.31805 0.53483 0.66485 1.00000
Ba6 Ba 0.46517 0.68195 0.83515 1.00000
Ba7 Ba 0.68195 0.46517 0.33515 1.00000
Ba8 Ba 0.53483 0.31805 0.16485 1.00000
Ba9 Ba 0.06731 0.93269 0.25000 1.00000
Ba10 Ba 0.93269 0.06731 0.75000 1.00000
Mg1 Mg 0.15629 0.45967 0.01190 1.00000
Mg2 Mg 0.54033 0.84371 0.48810 1.00000
Mg3 Mg 0.84371 0.54033 0.98810 1.00000
Mg4 Mg 0.45967 0.15629 0.51190 1.00000
B1 B 0.11813 0.72661 0.02956 1.00000
B2 B 0.27339 0.88187 0.47044 1.00000
B3 B 0.88187 0.27339 0.97044 1.00000
B4 B 0.72661 0.11813 0.52956 1.00000
B5 B 0.12029 0.43447 0.72437 1.00000
B6 B 0.56553 0.87971 0.77563 1.00000
B7 B 0.87971 0.56553 0.27563 1.00000
B8 B 0.43447 0.12029 0.22437 1.00000
O1 O 0.28210 0.76931 0.54468 1.00000
O2 O 0.23069 0.71790 0.95532 1.00000
O3 O 0.71790 0.23069 0.45532 1.00000
O4 O 0.76931 0.28210 0.04468 1.00000
O5 O 0.37524 0.18948 0.06066 1.00000
O6 O 0.81052 0.62476 0.43934 1.00000
O7 O 0.62476 0.81052 0.93934 1.00000
O8 O 0.18948 0.37524 0.56066 1.00000
O9 O 0.09346 0.54972 0.76902 1.00000
O10 O 0.45028 0.90654 0.73098 1.00000
O11 O 0.90654 0.45028 0.23098 1.00000
O12 O 0.54972 0.09346 0.26902 1.00000
O13 O 0.92361 0.62031 0.15628 1.00000
O14 O 0.37969 0.07639 0.34372 1.00000
O15 O 0.07639 0.37969 0.84372 1.00000
O16 O 0.62031 0.92361 0.65628 1.00000
O17 O 0.93377 0.89262 0.08880 1.00000
O18 O 0.10738 0.06623 0.41120 1.00000
O19 O 0.06623 0.10738 0.91120 1.00000
O20 O 0.89262 0.93377 0.58880 1.00000
O21 O 0.19618 0.56455 0.03691 1.00000
O22 O 0.43545 0.80382 0.46309 1.00000
O23 O 0.80382 0.43545 0.96309 1.00000
O24 O 0.56455 0.19618 0.53691 1.00000
F1 F 0.23703 0.60998 0.35237 1.00000
F2 F 0.39002 0.76297 0.14763 1.00000
F3 F 0.76297 0.39002 0.64763 1.00000
F4 F 0.60998 0.23703 0.85237 1.00000
