Na2PrC2O6F
Alexandria ALEXAlex-ID: agm011124375 · Space group: C2/c (#15)
Basic Information
Formula
Na2PrC2O6F
Alex-ID
agm011124375
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
673.76
ų
Cell a
9.5722
Å
Cell b
9.5722
Å
Cell c
11.7943
Å
α angle
85.11
°
β angle
85.11
°
γ angle
38.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2PrC2O6F
Na
8.00 · 16.7%
Pr
4.00 · 8.3%
C
8.00 · 16.7%
O
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.0335
eV/atom
Formation energy
-2.5743
eV/atom
Corrected total energy
-351.7242
eV
Raw total energy
-334.8693
eV
Electronic Structure
Indirect band gap
4.5503
eV
Direct band gap
4.5676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC2D2E6_3_spg15
Decomposition
NaPrCO3F2 Na3Pr(CO3)3
Computed at
2024-10-12 05:55:23.697063
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: agm011124375).
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 agm011124375
data_agm011124375
_cell_length_a 9.57218
_cell_length_b 9.57218
_cell_length_c 11.79433
_cell_angle_alpha 85.11488
_cell_angle_beta 85.11488
_cell_angle_gamma 38.75696
_cell_volume 673.76058
_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
Na1 Na 0.71198 0.51843 0.61967 1.00000
Na2 Na 0.48157 0.28802 0.88033 1.00000
Na3 Na 0.28802 0.48157 0.38033 1.00000
Na4 Na 0.51843 0.71198 0.11967 1.00000
Na5 Na 0.33891 0.13681 0.63118 1.00000
Na6 Na 0.86319 0.66109 0.86882 1.00000
Na7 Na 0.66109 0.86319 0.36882 1.00000
Na8 Na 0.13681 0.33891 0.13118 1.00000
Pr1 Pr 0.22468 0.89828 0.87153 1.00000
Pr2 Pr 0.10172 0.77532 0.62847 1.00000
Pr3 Pr 0.77532 0.10172 0.12847 1.00000
Pr4 Pr 0.89828 0.22468 0.37153 1.00000
C1 C 0.76837 0.35669 0.88284 1.00000
C2 C 0.64331 0.23163 0.61716 1.00000
C3 C 0.23163 0.64331 0.11716 1.00000
C4 C 0.35669 0.76837 0.38284 1.00000
C5 C 0.28703 0.13430 0.91707 1.00000
C6 C 0.86570 0.71297 0.58293 1.00000
C7 C 0.71297 0.86570 0.08293 1.00000
C8 C 0.13430 0.28703 0.41707 1.00000
O1 O 0.60479 0.55684 0.91812 1.00000
O2 O 0.44316 0.39521 0.58188 1.00000
O3 O 0.39521 0.44316 0.08188 1.00000
O4 O 0.55684 0.60479 0.41812 1.00000
O5 O 0.89532 0.30061 0.79609 1.00000
O6 O 0.69939 0.10468 0.70391 1.00000
O7 O 0.10468 0.69939 0.20391 1.00000
O8 O 0.30061 0.89532 0.29609 1.00000
O9 O 0.18182 0.80511 0.06454 1.00000
O10 O 0.19489 0.81818 0.43546 1.00000
O11 O 0.81818 0.19489 0.93546 1.00000
O12 O 0.80511 0.18182 0.56454 1.00000
O13 O 0.37354 0.02485 0.82252 1.00000
O14 O 0.97515 0.62646 0.67748 1.00000
O15 O 0.62646 0.97515 0.17748 1.00000
O16 O 0.02485 0.37354 0.32252 1.00000
O17 O 0.24998 0.06571 0.00191 1.00000
O18 O 0.93429 0.75002 0.49809 1.00000
O19 O 0.75002 0.93429 0.99809 1.00000
O20 O 0.06571 0.24998 0.50191 1.00000
O21 O 0.23316 0.30369 0.92822 1.00000
O22 O 0.69631 0.76684 0.57178 1.00000
O23 O 0.76684 0.69631 0.07178 1.00000
O24 O 0.30369 0.23316 0.42822 1.00000
F1 F 0.32887 0.79386 0.67878 1.00000
F2 F 0.20614 0.67113 0.82122 1.00000
F3 F 0.67113 0.20614 0.32122 1.00000
F4 F 0.79386 0.32887 0.17878 1.00000
