Ba2Na2In2PO4F9
Alexandria ALEXAlex-ID: agm010249183 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2Na2In2PO4F9
Alex-ID
agm010249183
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,256.35
ų
Cell a
11.4479
Å
Cell b
5.6903
Å
Cell c
19.9722
Å
α angle
74.94
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2In2PO4F9
Ba
8.00 · 10.0%
Na
8.00 · 10.0%
In
8.00 · 10.0%
P
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-3.1848
eV/atom
Corrected total energy
-454.9849
eV
Raw total energy
-443.7483
eV
Electronic Structure
Indirect band gap
4.0437
eV
Direct band gap
4.0939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5105
μB
Additional Information
Prototype ID
AB2C2D2E4F9_0_spg14
Decomposition
Ba2InF7 Na3In2P2O8F3 Na3InF6 BaF2
Computed at
2024-08-24 23:54:02.731172
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: agm010249183).
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 agm010249183
data_agm010249183
_cell_length_a 11.44790
_cell_length_b 5.69027
_cell_length_c 19.97223
_cell_angle_alpha 74.94215
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1256.35296
_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 0.03207 0.33816 0.66127 1.00000
Ba2 Ba 0.96793 0.66184 0.33873 1.00000
Ba3 Ba 0.53207 0.66184 0.83873 1.00000
Ba4 Ba 0.96221 0.62717 0.85726 1.00000
Ba5 Ba 0.53779 0.62717 0.35726 1.00000
Ba6 Ba 0.46221 0.37283 0.64274 1.00000
Ba7 Ba 0.03779 0.37283 0.14274 1.00000
Ba8 Ba 0.46793 0.33816 0.16127 1.00000
Na1 Na 0.76410 0.48228 0.52195 1.00000
Na2 Na 0.24464 0.20862 0.35326 1.00000
Na3 Na 0.75536 0.79138 0.64674 1.00000
Na4 Na 0.23590 0.51772 0.47805 1.00000
Na5 Na 0.25536 0.20862 0.85326 1.00000
Na6 Na 0.26410 0.51772 0.97805 1.00000
Na7 Na 0.73590 0.48228 0.02195 1.00000
Na8 Na 0.74464 0.79138 0.14674 1.00000
In1 In 0.25395 0.80030 0.25521 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
In3 In 0.24605 0.80030 0.75521 1.00000
In4 In 0.50000 0.00000 0.00000 1.00000
In5 In 0.75395 0.19970 0.24479 1.00000
In6 In 0.74605 0.19970 0.74479 1.00000
In7 In 0.50000 0.00000 0.50000 1.00000
In8 In 0.00000 0.00000 0.00000 1.00000
P1 P 0.75216 0.08687 0.41216 1.00000
P2 P 0.74784 0.08687 0.91216 1.00000
P3 P 0.25216 0.91313 0.08784 1.00000
P4 P 0.24784 0.91313 0.58784 1.00000
O1 O 0.19934 0.98763 0.65344 1.00000
O2 O 0.32118 0.06881 0.02473 1.00000
O3 O 0.69934 0.01237 0.84656 1.00000
O4 O 0.82118 0.93119 0.47527 1.00000
O5 O 0.76104 0.36223 0.40420 1.00000
O6 O 0.87775 0.99660 0.91887 1.00000
O7 O 0.62225 0.99660 0.41887 1.00000
O8 O 0.73896 0.36223 0.90420 1.00000
O9 O 0.67882 0.93119 0.97527 1.00000
O10 O 0.26104 0.63777 0.09580 1.00000
O11 O 0.23896 0.63777 0.59580 1.00000
O12 O 0.17882 0.06881 0.52473 1.00000
O13 O 0.12225 0.00340 0.08113 1.00000
O14 O 0.30066 0.98763 0.15344 1.00000
O15 O 0.80066 0.01237 0.34656 1.00000
O16 O 0.37775 0.00340 0.58113 1.00000
F1 F 0.28764 0.61747 0.85929 1.00000
F2 F 0.45769 0.22308 0.89975 1.00000
F3 F 0.63110 0.93537 0.23277 1.00000
F4 F 0.78764 0.38253 0.64071 1.00000
F5 F 0.13110 0.06463 0.26723 1.00000
F6 F 0.62789 0.48870 0.73559 1.00000
F7 F 0.87211 0.48870 0.23559 1.00000
F8 F 0.61404 0.01048 0.70646 1.00000
F9 F 0.88596 0.01048 0.20646 1.00000
F10 F 0.54231 0.77692 0.10025 1.00000
F11 F 0.11404 0.98952 0.79354 1.00000
F12 F 0.04231 0.22308 0.39975 1.00000
F13 F 0.60063 0.73880 0.57411 1.00000
F14 F 0.21236 0.61747 0.35929 1.00000
F15 F 0.61105 0.39978 0.26577 1.00000
F16 F 0.94362 0.28720 0.54068 1.00000
F17 F 0.89937 0.73880 0.07411 1.00000
F18 F 0.71236 0.38253 0.14071 1.00000
F19 F 0.10063 0.26120 0.92589 1.00000
F20 F 0.38895 0.60022 0.73423 1.00000
F21 F 0.12789 0.51130 0.76441 1.00000
F22 F 0.44362 0.71280 0.95932 1.00000
F23 F 0.41461 0.71609 0.46879 1.00000
F24 F 0.58539 0.28391 0.53121 1.00000
F25 F 0.11105 0.60022 0.23423 1.00000
F26 F 0.55638 0.28720 0.04068 1.00000
F27 F 0.38596 0.98952 0.29354 1.00000
F28 F 0.39937 0.26120 0.42589 1.00000
F29 F 0.88895 0.39978 0.76577 1.00000
F30 F 0.37211 0.51130 0.26441 1.00000
F31 F 0.86890 0.93537 0.73277 1.00000
F32 F 0.95769 0.77692 0.60025 1.00000
F33 F 0.05638 0.71280 0.45932 1.00000
F34 F 0.08539 0.71609 0.96879 1.00000
F35 F 0.91461 0.28391 0.03121 1.00000
F36 F 0.36890 0.06463 0.76723 1.00000
