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KPr2TlO5

Alexandria ALEX

Alex-ID: agm005175772 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KPr2TlO5
Alex-ID
agm005175772
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
303.33
ų
Cell a
6.9470
Å
Cell b
6.9470
Å
Cell c
7.9771
Å
α angle
115.81
°
β angle
115.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPr2TlO5
K
2.00 · 11.1%
Pr
4.00 · 22.2%
Tl
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-2.5711
eV/atom
Corrected total energy
-121.9338
eV
Raw total energy
-114.9109
eV

Electronic Structure

Indirect band gap
1.0490
eV
Direct band gap
1.0946
eV
DOS at Fermi level
-0.0118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KTlO2 Pr2O3

Computed at

2023-01-17 12:40:12.677355

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: agm005175772).

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 agm005175772
data_agm005175772
_cell_length_a     6.94704
_cell_length_b     6.94704
_cell_length_c     7.97707
_cell_angle_alpha  115.81319
_cell_angle_beta   115.81319
_cell_angle_gamma  90.00000
_cell_volume       303.32938
_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
  K1 K 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17757 0.32243 0.00000 1.00000
  Pr2 Pr 0.67757 0.17757 1.00000 1.00000
  Pr3 Pr 0.32243 0.82243 0.00000 1.00000
  Pr4 Pr 0.82243 0.67757 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  O1 O 0.97806 0.47806 0.24001 1.00000
  O2 O 0.73805 0.23805 0.75999 1.00000
  O3 O 0.02194 0.52194 0.75999 1.00000
  O4 O 0.23805 0.02194 0.75999 1.00000
  O5 O 0.52194 0.73805 0.75999 1.00000
  O6 O 0.76195 0.97806 0.24001 1.00000
  O7 O 0.47806 0.26195 0.24001 1.00000
  O8 O 0.26195 0.76195 0.24001 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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