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Ba2Pr2Tl3

Alexandria ALEX

Alex-ID: agm012193458 · Space group: P2/m (#10)

Basic Information

Formula
Ba2Pr2Tl3
Alex-ID
agm012193458
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
263.14
ų
Cell a
4.0717
Å
Cell b
3.9959
Å
Cell c
16.2969
Å
α angle
90.00
°
β angle
97.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr2Tl3
Ba
2.00 · 28.6%
Pr
2.00 · 28.6%
Tl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-22.7041
eV
Raw total energy
-22.7041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Pr5Tl3 Ba2Tl BaTl

Computed at

2025-06-07 11:48:24

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: agm012193458).

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 agm012193458
data_agm012193458
_cell_length_a     4.07173
_cell_length_b     3.99590
_cell_length_c     16.29692
_cell_angle_alpha  90.00000
_cell_angle_beta   97.06890
_cell_angle_gamma  90.00000
_cell_volume       263.13956
_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 0.18454 0.50000 0.37484 1.00000
  Ba2 Ba 0.81546 0.50000 0.62516 1.00000
  Pr1 Pr 0.05763 0.50000 0.12037 1.00000
  Pr2 Pr 0.94237 0.50000 0.87963 1.00000
  Tl1 Tl 0.38689 0.00000 0.76660 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.61311 0.00000 0.23340 1.00000
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