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TlAg(PO3)2

Alexandria ALEX

Alex-ID: agm004944992 · Space group: C2/c (#15)

Basic Information

Formula
TlAg(PO3)2
Alex-ID
agm004944992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.40
ų
Cell a
8.5504
Å
Cell b
8.5504
Å
Cell c
4.6503
Å
α angle
94.55
°
β angle
94.55
°
γ angle
96.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg(PO3)2
Tl
2.00 · 10.0%
Ag
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.1015
eV/atom
Corrected total energy
-133.6025
eV
Raw total energy
-125.1750
eV

Electronic Structure

Indirect band gap
2.9780
eV
Direct band gap
2.9909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_486_spg15

Decomposition

TlAg(PO3)2

Computed at

2022-07-31 01:59:22.057424

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: agm004944992).

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 agm004944992
data_agm004944992
_cell_length_a     8.55035
_cell_length_b     8.55035
_cell_length_c     4.65031
_cell_angle_alpha  94.54790
_cell_angle_beta   94.54790
_cell_angle_gamma  96.49031
_cell_volume       335.39506
_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
  Tl1 Tl 0.21012 0.78988 0.25000 1.00000
  Tl2 Tl 0.78988 0.21012 0.75000 1.00000
  Ag1 Ag 0.58396 0.41604 0.25000 1.00000
  Ag2 Ag 0.41604 0.58396 0.75000 1.00000
  P1 P 0.30663 0.15920 0.85989 1.00000
  P2 P 0.84080 0.69337 0.64011 1.00000
  P3 P 0.69337 0.84080 0.14011 1.00000
  P4 P 0.15920 0.30663 0.35989 1.00000
  O1 O 0.98948 0.31040 0.26580 1.00000
  O2 O 0.68960 0.01052 0.23420 1.00000
  O3 O 0.01052 0.68960 0.73420 1.00000
  O4 O 0.31040 0.98948 0.76580 1.00000
  O5 O 0.23277 0.16770 0.17023 1.00000
  O6 O 0.83230 0.76723 0.32977 1.00000
  O7 O 0.76723 0.83230 0.82977 1.00000
  O8 O 0.16770 0.23277 0.67023 1.00000
  O9 O 0.27381 0.45723 0.37153 1.00000
  O10 O 0.54277 0.72619 0.12847 1.00000
  O11 O 0.72619 0.54277 0.62847 1.00000
  O12 O 0.45723 0.27381 0.87153 1.00000
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