Navigation

HEAS Data Platform · Materials Science Database

NaTl2(PO3)2

Alexandria ALEX

Alex-ID: agm004572027 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaTl2(PO3)2
Alex-ID
agm004572027
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.69
ų
Cell a
5.9960
Å
Cell b
6.0708
Å
Cell c
6.8500
Å
α angle
117.51
°
β angle
90.00
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2(PO3)2
Na
1.00 · 9.1%
Tl
2.00 · 18.2%
P
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-2.0713
eV/atom
Corrected total energy
-69.4047
eV
Raw total energy
-65.1909
eV

Electronic Structure

Indirect band gap
0.0832
eV
Direct band gap
0.7328
eV
DOS at Fermi level
1.0515
Total magnetisation
1.0035
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

NaPO3 TlPO3 TlP5 Tl3PO4

Computed at

2022-06-24 18:16:13.109772

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: agm004572027).

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 agm004572027
data_agm004572027
_cell_length_a     5.99598
_cell_length_b     6.07076
_cell_length_c     6.85002
_cell_angle_alpha  117.51232
_cell_angle_beta   90.00000
_cell_angle_gamma  119.59334
_cell_volume       183.69099
_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 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.71492 0.42984 0.18606 1.00000
  Tl2 Tl 0.28508 0.57016 0.81394 1.00000
  P1 P 0.94845 0.89690 0.79311 1.00000
  P2 P 0.05155 0.10310 0.20689 1.00000
  O1 O 0.78124 0.56247 0.69839 1.00000
  O2 O 0.20150 0.97086 0.23351 1.00000
  O3 O 0.23064 0.02914 0.76649 1.00000
  O4 O 0.79850 0.02914 0.76649 1.00000
  O5 O 0.76936 0.97086 0.23351 1.00000
  O6 O 0.21876 0.43753 0.30161 1.00000
Get direct link