Navigation

HEAS Data Platform · Materials Science Database

CaTl(PO3)2

Alexandria ALEX

Alex-ID: agm004945481 · Space group: C2/c (#15)

Basic Information

Formula
CaTl(PO3)2
Alex-ID
agm004945481
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.15
ų
Cell a
7.1668
Å
Cell b
7.1668
Å
Cell c
6.0356
Å
α angle
101.28
°
β angle
101.28
°
γ angle
87.47
°

Composition

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

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
-2.4430
eV/atom
Corrected total energy
-138.7338
eV
Raw total energy
-130.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
2.7841
Total magnetisation
0.8299
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

Tl3PO4 TlP5 TlPO3 Ca2P2O7

Computed at

2022-07-31 00:32:57.615806

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: agm004945481).

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 agm004945481
data_agm004945481
_cell_length_a     7.16681
_cell_length_b     7.16681
_cell_length_c     6.03560
_cell_angle_alpha  101.27741
_cell_angle_beta   101.27741
_cell_angle_gamma  87.46989
_cell_volume       298.14636
_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
  Ca1 Ca 0.61788 0.38212 0.25000 1.00000
  Ca2 Ca 0.38212 0.61788 0.75000 1.00000
  Tl1 Tl 0.18846 0.81154 0.25000 1.00000
  Tl2 Tl 0.81154 0.18846 0.75000 1.00000
  P1 P 0.28609 0.14641 0.78682 1.00000
  P2 P 0.85359 0.71391 0.71318 1.00000
  P3 P 0.71391 0.85359 0.21318 1.00000
  P4 P 0.14641 0.28609 0.28682 1.00000
  O1 O 0.94648 0.36999 0.24201 1.00000
  O2 O 0.63001 0.05352 0.25799 1.00000
  O3 O 0.05352 0.63001 0.75799 1.00000
  O4 O 0.36999 0.94648 0.74201 1.00000
  O5 O 0.18269 0.14773 0.04702 1.00000
  O6 O 0.85227 0.81731 0.45298 1.00000
  O7 O 0.81731 0.85227 0.95298 1.00000
  O8 O 0.14773 0.18269 0.54702 1.00000
  O9 O 0.31080 0.43177 0.36914 1.00000
  O10 O 0.56823 0.68920 0.13086 1.00000
  O11 O 0.68920 0.56823 0.63086 1.00000
  O12 O 0.43177 0.31080 0.86914 1.00000
Get direct link