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Na4Tl3PO8

Alexandria ALEX

Alex-ID: agm004713435 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na4Tl3PO8
Alex-ID
agm004713435
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.69
ų
Cell a
6.8441
Å
Cell b
6.5674
Å
Cell c
7.0401
Å
α angle
118.50
°
β angle
119.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl3PO8
Na
4.00 · 25.0%
Tl
3.00 · 18.8%
P
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
-1.5060
eV/atom
Corrected total energy
-81.5470
eV
Raw total energy
-75.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7080
eV
DOS at Fermi level
2.7646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

NaTlO2 Tl4O3 Tl2O3 Na3PO4

Computed at

2023-02-05 02:43:14.295835

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: agm004713435).

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 agm004713435
data_agm004713435
_cell_length_a     6.84411
_cell_length_b     6.56742
_cell_length_c     7.04010
_cell_angle_alpha  118.49800
_cell_angle_beta   119.08329
_cell_angle_gamma  90.00000
_cell_volume       231.68757
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  O1 O 0.16865 0.68082 0.00211 1.00000
  O2 O 0.28017 0.76139 0.56033 1.00000
  O3 O 0.23712 0.26179 0.47424 1.00000
  O4 O 0.83346 0.68082 0.00211 1.00000
  O5 O 0.16654 0.31918 0.99789 1.00000
  O6 O 0.76288 0.73821 0.52576 1.00000
  O7 O 0.71983 0.23861 0.43967 1.00000
  O8 O 0.83135 0.31918 0.99789 1.00000
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