Na2TiCrP2(O4F)2
Alexandria ALEXAlex-ID: agm010309990 · Space group: P1 (#1)
Basic Information
Formula
Na2TiCrP2(O4F)2
Alex-ID
agm010309990
Elements
6
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
586.95
ų
Cell a
5.3727
Å
Cell b
7.6108
Å
Cell c
15.0829
Å
α angle
82.62
°
β angle
87.21
°
γ angle
73.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2TiCrP2(O4F)2
Na
6.00 · 12.5%
Ti
3.00 · 6.3%
Cr
3.00 · 6.3%
P
6.00 · 12.5%
O
24.00 · 50.0%
F
6.00 · 12.5%
Energy & Stability
Energy above hull
0.0176
eV/atom
Formation energy
-2.8841
eV/atom
Corrected total energy
-358.8835
eV
Raw total energy
-335.9895
eV
Electronic Structure
Indirect band gap
0.0795
eV
Direct band gap
0.1249
eV
DOS at Fermi level
5.7875
Total magnetisation
12.0358
μB
Additional Information
Prototype ID
ABC2D2E2F8_9_spg1
Decomposition
NaTi2(PO4)3 Cr3(PO4)2 Na3CrF6 NaCrPO4 TiO2 CrP
Computed at
2025-03-08 05:50:25
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: agm010309990).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010309990
data_agm010309990
_cell_length_a 5.37273
_cell_length_b 7.61082
_cell_length_c 15.08286
_cell_angle_alpha 82.61974
_cell_angle_beta 87.20602
_cell_angle_gamma 73.68270
_cell_volume 586.95355
_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 0.41841 0.24463 0.95425 1.00000
Na2 Na 0.24657 0.08000 0.71575 1.00000
Na3 Na 0.00965 0.64933 0.65658 1.00000
Na4 Na 0.91875 0.42264 0.37650 1.00000
Na5 Na 0.75622 0.91352 0.28521 1.00000
Na6 Na 0.59588 0.74027 0.03699 1.00000
Ti1 Ti 0.66339 0.33449 0.66750 1.00000
Ti2 Ti 0.99491 0.00837 0.49972 1.00000
Ti3 Ti 0.67055 0.33029 0.16563 1.00000
Cr1 Cr 0.00676 0.99267 0.99651 1.00000
Cr2 Cr 0.34445 0.65708 0.83190 1.00000
Cr3 Cr 0.33468 0.66776 0.33435 1.00000
P1 P 0.93222 0.38367 0.84884 1.00000
P2 P 0.74822 0.93193 0.81199 1.00000
P3 P 0.39891 0.28606 0.48730 1.00000
P4 P 0.58867 0.72983 0.51884 1.00000
P5 P 0.27115 0.04951 0.17774 1.00000
P6 P 0.06982 0.61134 0.15347 1.00000
O1 O 0.05876 0.18525 0.89152 1.00000
O2 O 0.64844 0.45548 0.88216 1.00000
O3 O 0.10122 0.50431 0.87278 1.00000
O4 O 0.73245 0.94279 0.91342 1.00000
O5 O 0.63428 0.13212 0.76061 1.00000
O6 O 0.93191 0.38214 0.74373 1.00000
O7 O 0.03005 0.85512 0.77562 1.00000
O8 O 0.57501 0.81742 0.78249 1.00000
O9 O 0.39662 0.28682 0.59094 1.00000
O10 O 0.70442 0.53658 0.57349 1.00000
O11 O 0.75816 0.85232 0.54429 1.00000
O12 O 0.68488 0.20811 0.45516 1.00000
O13 O 0.30219 0.81030 0.55104 1.00000
O14 O 0.22979 0.16242 0.46338 1.00000
O15 O 0.27692 0.47864 0.43926 1.00000
O16 O 0.60790 0.71623 0.41753 1.00000
O17 O 0.44109 0.17354 0.20268 1.00000
O18 O 0.98352 0.13014 0.20879 1.00000
O19 O 0.05450 0.61804 0.25604 1.00000
O20 O 0.38836 0.85933 0.23051 1.00000
O21 O 0.28669 0.04234 0.07560 1.00000
O22 O 0.90044 0.48653 0.12913 1.00000
O23 O 0.35766 0.53092 0.12302 1.00000
O24 O 0.94996 0.80212 0.10199 1.00000
F1 F 0.29309 0.76292 0.94092 1.00000
F2 F 0.93242 0.13403 0.61234 1.00000
F3 F 0.39484 0.53019 0.71977 1.00000
F4 F 0.62685 0.41572 0.27963 1.00000
F5 F 0.03409 0.91245 0.39008 1.00000
F6 F 0.71426 0.24232 0.05301 1.00000
