Na2TiCrAs2(O4F)2
Alexandria ALEXAlex-ID: agm010306958 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E2F8_7_spg2
Na2TiF6 NaTiAsO5 NaCrAsO4F As2O3 Na3CrF6 TiO2
2024-07-31 17:02:36.038187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010306958).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm010306958
data_agm010306958
_cell_length_a 5.57734
_cell_length_b 7.88364
_cell_length_c 10.72529
_cell_angle_alpha 107.06910
_cell_angle_beta 93.68113
_cell_angle_gamma 106.08023
_cell_volume 427.70757
_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 0.49752 0.64939 0.83559 1.00000
Na2 Na 0.99020 0.04653 0.33135 1.00000
Na3 Na 0.00980 0.95347 0.66865 1.00000
Na4 Na 0.50248 0.35061 0.16441 1.00000
Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
As1 As 0.53751 0.08693 0.84110 1.00000
As2 As 0.03440 0.60278 0.34629 1.00000
As3 As 0.96560 0.39722 0.65371 1.00000
As4 As 0.46249 0.91307 0.15890 1.00000
O1 O 0.75101 0.96449 0.83465 1.00000
O2 O 0.25792 0.48915 0.35046 1.00000
O3 O 0.66617 0.30912 0.95822 1.00000
O4 O 0.45485 0.11273 0.69256 1.00000
O5 O 0.12258 0.82771 0.44939 1.00000
O6 O 0.94149 0.58608 0.18556 1.00000
O7 O 0.26397 0.96150 0.87714 1.00000
O8 O 0.75608 0.47365 0.38292 1.00000
O9 O 0.24392 0.52635 0.61708 1.00000
O10 O 0.73603 0.03850 0.12286 1.00000
O11 O 0.05851 0.41392 0.81444 1.00000
O12 O 0.87742 0.17229 0.55061 1.00000
O13 O 0.54515 0.88727 0.30744 1.00000
O14 O 0.33383 0.69088 0.04178 1.00000
O15 O 0.74208 0.51085 0.64954 1.00000
O16 O 0.24899 0.03551 0.16535 1.00000
F1 F 0.84650 0.67011 0.96240 1.00000
F2 F 0.37667 0.23750 0.44992 1.00000
F3 F 0.62333 0.76250 0.55008 1.00000
F4 F 0.15350 0.32989 0.03760 1.00000
