Navigation

HEAS Data Platform · Materials Science Database

BaPrTmTiO6

Alexandria ALEX

Alex-ID: agm011389073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaPrTmTiO6
Alex-ID
agm011389073
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.70
ų
Cell a
5.8297
Å
Cell b
5.8753
Å
Cell c
8.1965
Å
α angle
89.14
°
β angle
90.49
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrTmTiO6
Ba
2.00 · 10.0%
Pr
2.00 · 10.0%
Tm
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-3.6615
eV/atom
Corrected total energy
-170.8750
eV
Raw total energy
-162.4475
eV

Electronic Structure

Indirect band gap
2.9538
eV
Direct band gap
2.9538
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Pr3TmO6 Ba6Tm2Ti4O17 Pr2TiO5 Tm2O3

Computed at

2024-12-09 04:47:03.115137

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: agm011389073).

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 agm011389073
data_agm011389073
_cell_length_a     5.82974
_cell_length_b     5.87528
_cell_length_c     8.19649
_cell_angle_alpha  89.14168
_cell_angle_beta   90.48823
_cell_angle_gamma  89.74671
_cell_volume       280.69605
_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 0.00586 0.97845 0.24987 1.00000
  Ba2 Ba 0.99414 0.02155 0.75013 1.00000
  Pr1 Pr 0.49126 0.46001 0.25252 1.00000
  Pr2 Pr 0.50874 0.53999 0.74748 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  O1 O 0.77709 0.74979 0.96186 1.00000
  O2 O 0.69152 0.28491 0.54596 1.00000
  O3 O 0.22291 0.25021 0.03814 1.00000
  O4 O 0.30848 0.71509 0.45404 1.00000
  O5 O 0.73056 0.29578 0.94977 1.00000
  O6 O 0.75934 0.78648 0.53005 1.00000
  O7 O 0.26944 0.70422 0.05023 1.00000
  O8 O 0.24066 0.21352 0.46995 1.00000
  O9 O 0.55780 0.04569 0.26412 1.00000
  O10 O 0.90530 0.49218 0.23611 1.00000
  O11 O 0.44220 0.95431 0.73588 1.00000
  O12 O 0.09470 0.50782 0.76389 1.00000
Get direct link