Ba2MnNiF9
Alexandria ALEXAlex-ID: agm021708306 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2MnNiF9
Alex-ID
agm021708306
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
794.64
ų
Cell a
5.8054
Å
Cell b
17.7467
Å
Cell c
9.4730
Å
α angle
90.00
°
β angle
125.49
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2MnNiF9
Ba
8.00 · 15.4%
Mn
4.00 · 7.7%
Ni
4.00 · 7.7%
F
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0102
eV/atom
Formation energy
-3.2996
eV/atom
Corrected total energy
-297.9161
eV
Raw total energy
-282.5367
eV
Electronic Structure
Indirect band gap
1.5878
eV
Direct band gap
1.5878
eV
DOS at Fermi level
-0.0001
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
ABC2D9_45_spg14
Decomposition
BaNi2F6 BaMnF5 BaF2
Computed at
2025-01-14 15:56:17
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: agm021708306).
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 agm021708306
data_agm021708306
_cell_length_a 5.80538
_cell_length_b 17.74668
_cell_length_c 9.47298
_cell_angle_alpha 90.00000
_cell_angle_beta 125.49050
_cell_angle_gamma 90.00000
_cell_volume 794.64260
_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 0.03473 0.04579 0.30360 1.00000
Ba2 Ba 0.96527 0.54579 0.19640 1.00000
Ba3 Ba 0.96527 0.95421 0.69640 1.00000
Ba4 Ba 0.03473 0.45421 0.80360 1.00000
Ba5 Ba 0.80940 0.27753 0.08053 1.00000
Ba6 Ba 0.19060 0.77753 0.41947 1.00000
Ba7 Ba 0.19060 0.72247 0.91947 1.00000
Ba8 Ba 0.80940 0.22247 0.58053 1.00000
Mn1 Mn 0.56170 0.08213 0.77840 1.00000
Mn2 Mn 0.43830 0.58213 0.72160 1.00000
Mn3 Mn 0.43830 0.91787 0.22160 1.00000
Mn4 Mn 0.56170 0.41787 0.27840 1.00000
Ni1 Ni 0.34389 0.37159 0.57537 1.00000
Ni2 Ni 0.65611 0.87159 0.92463 1.00000
Ni3 Ni 0.65611 0.62841 0.42463 1.00000
Ni4 Ni 0.34389 0.12841 0.07537 1.00000
F1 F 0.11784 0.41488 0.10997 1.00000
F2 F 0.88216 0.91488 0.39003 1.00000
F3 F 0.88216 0.58512 0.89003 1.00000
F4 F 0.11784 0.08512 0.60997 1.00000
F5 F 0.60913 0.18524 0.79051 1.00000
F6 F 0.39087 0.68524 0.70949 1.00000
F7 F 0.39087 0.81476 0.20949 1.00000
F8 F 0.60913 0.31476 0.29051 1.00000
F9 F 0.25867 0.28362 0.42696 1.00000
F10 F 0.74133 0.78362 0.07304 1.00000
F11 F 0.74133 0.71638 0.57304 1.00000
F12 F 0.25867 0.21638 0.92696 1.00000
F13 F 0.47861 0.47473 0.73875 1.00000
F14 F 0.52139 0.97473 0.76125 1.00000
F15 F 0.52139 0.52527 0.26125 1.00000
F16 F 0.47861 0.02527 0.23875 1.00000
F17 F 0.56194 0.08153 0.57361 1.00000
F18 F 0.43806 0.58153 0.92639 1.00000
F19 F 0.43806 0.91847 0.42639 1.00000
F20 F 0.56194 0.41847 0.07361 1.00000
F21 F 0.16383 0.16168 0.18783 1.00000
F22 F 0.83617 0.66168 0.31217 1.00000
F23 F 0.83617 0.83832 0.81217 1.00000
F24 F 0.16383 0.33832 0.68783 1.00000
F25 F 0.72638 0.33356 0.76690 1.00000
F26 F 0.27362 0.83356 0.73310 1.00000
F27 F 0.27362 0.66644 0.23310 1.00000
F28 F 0.72638 0.16644 0.26690 1.00000
F29 F 0.56209 0.07965 0.98139 1.00000
F30 F 0.43791 0.57965 0.51861 1.00000
F31 F 0.43791 0.92035 0.01861 1.00000
F32 F 0.56209 0.42035 0.48139 1.00000
F33 F 0.00081 0.43345 0.40499 1.00000
F34 F 0.99919 0.93345 0.09501 1.00000
F35 F 0.99919 0.56655 0.59501 1.00000
F36 F 0.00081 0.06655 0.90499 1.00000
