Navigation

HEAS Data Platform · Materials Science Database

BaTl2(PO3)2

Alexandria ALEX

Alex-ID: agm004572142 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaTl2(PO3)2
Alex-ID
agm004572142
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.11
ų
Cell a
6.8637
Å
Cell b
5.8894
Å
Cell c
7.7737
Å
α angle
107.08
°
β angle
90.00
°
γ angle
125.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl2(PO3)2
Ba
1.00 · 9.1%
Tl
2.00 · 18.2%
P
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-73.2147
eV
Raw total energy
-69.0009
eV

Electronic Structure

Indirect band gap
3.0669
eV
Direct band gap
3.0836
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_420_spg12

Decomposition

Tl3PO4 TlP5 Ba2P2O7 Tl

Computed at

2022-06-24 19:08:50.783922

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: agm004572142).

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 agm004572142
data_agm004572142
_cell_length_a     6.86367
_cell_length_b     5.88935
_cell_length_c     7.77371
_cell_angle_alpha  107.07676
_cell_angle_beta   90.00000
_cell_angle_gamma  125.64196
_cell_volume       238.11486
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70572 0.41145 0.14661 1.00000
  Tl2 Tl 0.29428 0.58855 0.85339 1.00000
  P1 P 0.95805 0.91611 0.61565 1.00000
  P2 P 0.04195 0.08389 0.38435 1.00000
  O1 O 0.78589 0.57177 0.52784 1.00000
  O2 O 0.16169 0.94931 0.27148 1.00000
  O3 O 0.21238 0.05069 0.72852 1.00000
  O4 O 0.83831 0.05069 0.72852 1.00000
  O5 O 0.78762 0.94931 0.27148 1.00000
  O6 O 0.21411 0.42823 0.47216 1.00000
Get direct link