Na2CrFeP2(O4F)2
Alexandria ALEXAlex-ID: agm010288792 · Space group: P1 (#1)
Basic Information
Formula
Na2CrFeP2(O4F)2
Alex-ID
agm010288792
Elements
6
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
557.09
ų
Cell a
5.4207
Å
Cell b
7.4153
Å
Cell c
14.5324
Å
α angle
84.65
°
β angle
87.46
°
γ angle
73.34
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2CrFeP2(O4F)2
Na
6.00 · 12.5%
Cr
3.00 · 6.3%
Fe
3.00 · 6.3%
P
6.00 · 12.5%
O
24.00 · 50.0%
F
6.00 · 12.5%
Energy & Stability
Energy above hull
1.2483
eV/atom
Formation energy
-2.6115
eV/atom
Corrected total energy
-347.5062
eV
Raw total energy
-316.4133
eV
Electronic Structure
Indirect band gap
1.9337
eV
Direct band gap
1.9484
eV
DOS at Fermi level
0.0000
Total magnetisation
17.9383
μB
Additional Information
Prototype ID
ABC2D2E2F8_9_spg1
Decomposition
NaPF6 CrFeF6 O2F Na2CrFe(PO4)2
Computed at
2024-07-31 18:23:57.752429
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: agm010288792).
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 agm010288792
data_agm010288792
_cell_length_a 5.42074
_cell_length_b 7.41529
_cell_length_c 14.53241
_cell_angle_alpha 84.65220
_cell_angle_beta 87.45626
_cell_angle_gamma 73.33667
_cell_volume 557.08765
_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 0.39261 0.27033 0.96347 1.00000
Na2 Na 0.26060 0.07800 0.70675 1.00000
Na3 Na 0.07409 0.58784 0.62591 1.00000
Na4 Na 0.93708 0.40056 0.37186 1.00000
Na5 Na 0.73067 0.93280 0.29876 1.00000
Na6 Na 0.60246 0.73345 0.03509 1.00000
Cr1 Cr 0.99897 0.00032 0.99847 1.00000
Cr2 Cr 0.33048 0.66889 0.83079 1.00000
Cr3 Cr 0.33481 0.66596 0.33404 1.00000
Fe1 Fe 0.66621 0.33375 0.66708 1.00000
Fe2 Fe 0.00199 0.99832 0.50299 1.00000
Fe3 Fe 0.66764 0.33246 0.16668 1.00000
P1 P 0.91632 0.39615 0.85185 1.00000
P2 P 0.74291 0.94232 0.81141 1.00000
P3 P 0.41547 0.27323 0.48152 1.00000
P4 P 0.59062 0.72281 0.52212 1.00000
P5 P 0.25667 0.05821 0.18665 1.00000
P6 P 0.07824 0.60691 0.14593 1.00000
O1 O 0.04446 0.19522 0.89876 1.00000
O2 O 0.63635 0.47422 0.88962 1.00000
O3 O 0.08833 0.51844 0.87734 1.00000
O4 O 0.73556 0.94906 0.91890 1.00000
O5 O 0.61612 0.14554 0.76579 1.00000
O6 O 0.92339 0.38632 0.74431 1.00000
O7 O 0.02375 0.86507 0.77435 1.00000
O8 O 0.56962 0.82184 0.78479 1.00000
O9 O 0.40877 0.28290 0.58932 1.00000
O10 O 0.71780 0.51990 0.56805 1.00000
O11 O 0.76475 0.84356 0.54758 1.00000
O12 O 0.69504 0.19423 0.44402 1.00000
O13 O 0.31028 0.80128 0.55887 1.00000
O14 O 0.24278 0.15059 0.45736 1.00000
O15 O 0.28632 0.47420 0.43495 1.00000
O16 O 0.59861 0.71556 0.41460 1.00000
O17 O 0.42839 0.18081 0.21242 1.00000
O18 O 0.97595 0.13627 0.22383 1.00000
O19 O 0.07167 0.61484 0.25325 1.00000
O20 O 0.38459 0.85714 0.23323 1.00000
O21 O 0.26284 0.05091 0.07923 1.00000
O22 O 0.90598 0.48454 0.12034 1.00000
O23 O 0.35891 0.52813 0.10871 1.00000
O24 O 0.95147 0.80777 0.09885 1.00000
F1 F 0.27149 0.80279 0.94351 1.00000
F2 F 0.93753 0.13739 0.61414 1.00000
F3 F 0.39198 0.52994 0.72099 1.00000
F4 F 0.60621 0.46756 0.28011 1.00000
F5 F 0.06491 0.86446 0.38834 1.00000
F6 F 0.72834 0.19728 0.05307 1.00000
