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Ba2PrTlS5

Alexandria ALEX

Alex-ID: agm005159405 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2PrTlS5
Alex-ID
agm005159405
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
514.65
ų
Cell a
4.2462
Å
Cell b
9.5288
Å
Cell c
13.0477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrTlS5
Ba
4.00 · 22.2%
Pr
2.00 · 11.1%
Tl
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.9285
eV/atom
Corrected total energy
-97.9782
eV
Raw total energy
-91.3436
eV

Electronic Structure

Indirect band gap
0.7453
eV
Direct band gap
0.7453
eV
DOS at Fermi level
-0.1801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

PrTlS2 BaS BaS2

Computed at

2023-01-19 13:53:12.987206

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: agm005159405).

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 agm005159405
data_agm005159405
_cell_length_a     4.24620
_cell_length_b     9.52878
_cell_length_c     13.04772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.87409
_cell_volume       514.65471
_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 0.86679 0.73358 0.81350 1.00000
  Ba2 Ba 0.11611 0.23223 0.68485 1.00000
  Ba3 Ba 0.13321 0.26642 0.31350 1.00000
  Ba4 Ba 0.88389 0.76777 0.18485 1.00000
  Pr1 Pr 0.78783 0.57566 0.51636 1.00000
  Pr2 Pr 0.21217 0.42434 0.01636 1.00000
  Tl1 Tl 0.54333 0.08666 0.94658 1.00000
  Tl2 Tl 0.45667 0.91334 0.44658 1.00000
  S1 S 0.35984 0.71969 0.00240 1.00000
  S2 S 0.68309 0.36618 0.86877 1.00000
  S3 S 0.49388 0.98776 0.77000 1.00000
  S4 S 0.28967 0.57933 0.66131 1.00000
  S5 S 0.95062 0.90124 0.56021 1.00000
  S6 S 0.64016 0.28031 0.50240 1.00000
  S7 S 0.31691 0.63382 0.36877 1.00000
  S8 S 0.50612 0.01224 0.27000 1.00000
  S9 S 0.71033 0.42067 0.16131 1.00000
  S10 S 0.04938 0.09876 0.06021 1.00000
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