Na2CrCoF7
Alexandria ALEXAlex-ID: agm005229635 · Space group: C2/c (#15)
Basic Information
Formula
Na2CrCoF7
Alex-ID
agm005229635
Elements
4
Sites
88
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,158.49
ų
Cell a
7.3866
Å
Cell b
7.3866
Å
Cell c
24.7609
Å
α angle
81.62
°
β angle
81.62
°
γ angle
60.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCoF7
Na
16.00 · 18.2%
Cr
8.00 · 9.1%
Co
8.00 · 9.1%
F
56.00 · 63.6%
Energy & Stability
Energy above hull
0.1097
eV/atom
Formation energy
-2.7844
eV/atom
Corrected total energy
-479.6628
eV
Raw total energy
-448.5668
eV
Electronic Structure
Indirect band gap
2.7836
eV
Direct band gap
2.8007
eV
DOS at Fermi level
0.0000
Total magnetisation
32.0000
μB
Additional Information
Prototype ID
ABC2D7_13_spg15
Decomposition
NaCrCoF6 Na3CrF6 CoF2
Computed at
2023-04-29 05:51:17.611159
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: agm005229635).
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 agm005229635
data_agm005229635
_cell_length_a 7.38659
_cell_length_b 7.38659
_cell_length_c 24.76093
_cell_angle_alpha 81.62007
_cell_angle_beta 81.62007
_cell_angle_gamma 60.45524
_cell_volume 1158.48934
_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 0.79346 0.70310 0.24809 1.00000
Na2 Na 0.29690 0.20654 0.25191 1.00000
Na3 Na 0.13431 0.12000 0.12190 1.00000
Na4 Na 0.50000 0.50000 0.00000 1.00000
Na5 Na 0.21539 0.78461 0.75000 1.00000
Na6 Na 0.86569 0.88000 0.87810 1.00000
Na7 Na 0.88000 0.86569 0.37810 1.00000
Na8 Na 0.50000 0.00000 0.00000 1.00000
Na9 Na 0.12000 0.13431 0.62190 1.00000
Na10 Na 0.78461 0.21539 0.25000 1.00000
Na11 Na 0.00000 0.00000 0.50000 1.00000
Na12 Na 0.00000 0.00000 0.00000 1.00000
Na13 Na 0.70310 0.79346 0.74809 1.00000
Na14 Na 0.50000 0.50000 0.50000 1.00000
Na15 Na 0.20654 0.29690 0.75191 1.00000
Na16 Na 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.63487 0.11294 0.12510 1.00000
Cr2 Cr 0.88706 0.36513 0.37490 1.00000
Cr3 Cr 0.24606 0.75394 0.25000 1.00000
Cr4 Cr 0.11294 0.63487 0.62510 1.00000
Cr5 Cr 0.00000 0.50000 0.00000 1.00000
Cr6 Cr 0.36513 0.88706 0.87490 1.00000
Cr7 Cr 0.50000 0.00000 0.50000 1.00000
Cr8 Cr 0.75394 0.24606 0.75000 1.00000
Co1 Co 0.61503 0.63015 0.62753 1.00000
Co2 Co 0.36985 0.38497 0.87247 1.00000
Co3 Co 0.63015 0.61503 0.12753 1.00000
Co4 Co 0.38569 0.86628 0.37444 1.00000
Co5 Co 0.13372 0.61431 0.12556 1.00000
Co6 Co 0.61431 0.13372 0.62556 1.00000
Co7 Co 0.86628 0.38569 0.87444 1.00000
Co8 Co 0.38497 0.36985 0.37247 1.00000
F1 F 0.13700 0.02771 0.21003 1.00000
F2 F 0.92601 0.53636 0.61082 1.00000
F3 F 0.45932 0.09441 0.34584 1.00000
F4 F 0.13647 0.58114 0.04524 1.00000
F5 F 0.20745 0.13157 0.53145 1.00000
F6 F 0.96260 0.36446 0.29549 1.00000
F7 F 0.36269 0.81718 0.95463 1.00000
F8 F 0.30226 0.33814 0.63953 1.00000
F9 F 0.09441 0.45932 0.84584 1.00000
F10 F 0.86353 0.41886 0.95476 1.00000
F11 F 0.41886 0.86353 0.45476 1.00000
F12 F 0.54068 0.90559 0.65416 1.00000
F13 F 0.02771 0.13700 0.71003 1.00000
F14 F 0.81718 0.36269 0.45463 1.00000
F15 F 0.30626 0.64264 0.40124 1.00000
F16 F 0.97229 0.86300 0.28997 1.00000
F17 F 0.64066 0.52316 0.70946 1.00000
F18 F 0.35934 0.47684 0.29054 1.00000
F19 F 0.86406 0.35901 0.79411 1.00000
F20 F 0.93195 0.92633 0.10974 1.00000
F21 F 0.46364 0.07399 0.88918 1.00000
F22 F 0.69374 0.35736 0.59876 1.00000
F23 F 0.86300 0.97229 0.78997 1.00000
F24 F 0.25651 0.41959 0.95305 1.00000
F25 F 0.58114 0.13647 0.54524 1.00000
F26 F 0.33814 0.30226 0.13953 1.00000
F27 F 0.35736 0.69374 0.09876 1.00000
F28 F 0.64099 0.13594 0.70589 1.00000
F29 F 0.64264 0.30626 0.90124 1.00000
F30 F 0.27039 0.69788 0.85976 1.00000
F31 F 0.52316 0.64066 0.20946 1.00000
F32 F 0.69788 0.27039 0.35976 1.00000
F33 F 0.06805 0.07367 0.89026 1.00000
F34 F 0.79255 0.86843 0.46855 1.00000
F35 F 0.72961 0.30212 0.14024 1.00000
F36 F 0.36446 0.96260 0.79549 1.00000
F37 F 0.07367 0.06805 0.39026 1.00000
F38 F 0.69774 0.66186 0.36047 1.00000
F39 F 0.30212 0.72961 0.64024 1.00000
F40 F 0.07399 0.46364 0.38918 1.00000
F41 F 0.58041 0.74349 0.54695 1.00000
F42 F 0.13594 0.64099 0.20589 1.00000
F43 F 0.90559 0.54068 0.15416 1.00000
F44 F 0.03740 0.63554 0.70451 1.00000
F45 F 0.47684 0.35934 0.79054 1.00000
F46 F 0.35901 0.86406 0.29411 1.00000
F47 F 0.74349 0.58041 0.04695 1.00000
F48 F 0.18282 0.63731 0.54537 1.00000
F49 F 0.53636 0.92601 0.11082 1.00000
F50 F 0.86843 0.79255 0.96855 1.00000
F51 F 0.92633 0.93195 0.60974 1.00000
F52 F 0.63554 0.03740 0.20451 1.00000
F53 F 0.41959 0.25651 0.45305 1.00000
F54 F 0.66186 0.69774 0.86047 1.00000
F55 F 0.63731 0.18282 0.04537 1.00000
F56 F 0.13157 0.20745 0.03145 1.00000
