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Na2TiZnP2(O4F)2

Alexandria ALEX

Alex-ID: agm010301271 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2TiZnP2(O4F)2
Alex-ID
agm010301271
Elements
6
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.80
ų
Cell a
5.3271
Å
Cell b
5.4847
Å
Cell c
7.5894
Å
α angle
105.14
°
β angle
106.44
°
γ angle
104.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiZnP2(O4F)2
Na
2.00 · 12.5%
Ti
1.00 · 6.3%
Zn
1.00 · 6.3%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.8544
eV/atom
Corrected total energy
-110.8080
eV
Raw total energy
-105.1897
eV

Electronic Structure

Indirect band gap
2.4484
eV
Direct band gap
2.5444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2F8_1_spg2

Decomposition

Na2TiF6 NaTi2(PO4)3 NaZnPO4

Computed at

2024-07-31 14:09:36.103745

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: agm010301271).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010301271
data_agm010301271
_cell_length_a     5.32711
_cell_length_b     5.48471
_cell_length_c     7.58939
_cell_angle_alpha  105.14248
_cell_angle_beta   106.44193
_cell_angle_gamma  104.13001
_cell_volume       192.79688
_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 0.03655 0.36320 0.70047 1.00000
  Na2 Na 0.96345 0.63680 0.29953 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  P1 P 0.41206 0.03602 0.73142 1.00000
  P2 P 0.58794 0.96398 0.26858 1.00000
  O1 O 0.26707 0.11347 0.88216 1.00000
  O2 O 0.73293 0.88653 0.11784 1.00000
  O3 O 0.29739 0.72693 0.62722 1.00000
  O4 O 0.70261 0.27307 0.37278 1.00000
  O5 O 0.34162 0.18234 0.58758 1.00000
  O6 O 0.65838 0.81766 0.41242 1.00000
  O7 O 0.26497 0.86382 0.15179 1.00000
  O8 O 0.73503 0.13618 0.84821 1.00000
  F1 F 0.16601 0.33834 0.21164 1.00000
  F2 F 0.83399 0.66166 0.78836 1.00000
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