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Ba3PrTlO6

Alexandria ALEX

Alex-ID: agm010908586 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Ba3PrTlO6
Alex-ID
agm010908586
Elements
4
Sites
11
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
221.95
ų
Cell a
11.5902
Å
Cell b
11.5902
Å
Cell c
11.5902
Å
α angle
157.81
°
β angle
157.81
°
γ angle
31.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrTlO6
Ba
3.00 · 27.3%
Pr
1.00 · 9.1%
Tl
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.6235
eV/atom
Corrected total energy
-71.5261
eV
Raw total energy
-67.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0953
eV
DOS at Fermi level
2.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_153_spg107

Decomposition

BaPr2O4 BaO Ba2Tl2O5

Computed at

2024-05-12 13:45:51.167967

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: agm010908586).

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 agm010908586
data_agm010908586
_cell_length_a     11.59018
_cell_length_b     11.59018
_cell_length_c     11.59018
_cell_angle_alpha  157.80834
_cell_angle_beta   157.80834
_cell_angle_gamma  31.58642
_cell_volume       221.95100
_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 0.49797 0.49797 0.00000 1.00000
  Ba2 Ba 0.67587 0.67587 0.00000 1.00000
  Ba3 Ba 0.30632 0.30632 0.00000 1.00000
  Pr1 Pr 0.89801 0.89801 0.00000 1.00000
  Tl1 Tl 0.09943 0.09943 0.00000 1.00000
  O1 O 0.92649 0.42649 0.50000 1.00000
  O2 O 0.42649 0.92649 0.50000 1.00000
  O3 O 0.08804 0.58804 0.50000 1.00000
  O4 O 0.58804 0.08804 0.50000 1.00000
  O5 O 0.79491 0.79491 0.00000 1.00000
  O6 O 0.19843 0.19843 0.00000 1.00000
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