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PrTl2(SO4)3

Alexandria ALEX

Alex-ID: agm030833440 · Space group: C2 (#5)

Basic Information

Formula
PrTl2(SO4)3
Alex-ID
agm030833440
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
312.53
ų
Cell a
7.1625
Å
Cell b
7.1625
Å
Cell c
6.2956
Å
α angle
88.91
°
β angle
88.91
°
γ angle
75.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl2(SO4)3
Pr
1.00 · 5.6%
Tl
2.00 · 11.1%
S
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-2.1803
eV/atom
Corrected total energy
-120.6421
eV
Raw total energy
-110.2242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
10.2598
Total magnetisation
1.0346
μB

Additional Information

Prototype ID

AB2C3D12_118_spg166

Decomposition

TlSO4 Pr2(SO4)3 Tl2SO4

Computed at

2024-10-24 23:08:14.758241

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: agm030833440).

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 agm030833440
data_agm030833440
_cell_length_a     7.16247
_cell_length_b     7.16247
_cell_length_c     6.29558
_cell_angle_alpha  88.91081
_cell_angle_beta   88.91081
_cell_angle_gamma  75.45553
_cell_volume       312.52840
_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
  Pr1 Pr 0.11564 0.88436 0.50000 1.00000
  Tl1 Tl 0.31000 0.30753 0.97460 1.00000
  Tl2 Tl 0.69247 0.69000 0.02540 1.00000
  S1 S 0.96497 0.42499 0.53582 1.00000
  S2 S 0.57501 0.03503 0.46418 1.00000
  S3 S 0.13283 0.86717 0.00000 1.00000
  O1 O 0.77878 0.93533 0.40316 1.00000
  O2 O 0.11658 0.04288 0.12965 1.00000
  O3 O 0.10110 0.54737 0.58380 1.00000
  O4 O 0.50826 0.21597 0.33905 1.00000
  O5 O 0.56522 0.07933 0.69343 1.00000
  O6 O 0.16145 0.70211 0.15539 1.00000
  O7 O 0.06467 0.22122 0.59684 1.00000
  O8 O 0.95712 0.88342 0.87035 1.00000
  O9 O 0.92067 0.43478 0.30657 1.00000
  O10 O 0.29789 0.83855 0.84461 1.00000
  O11 O 0.45263 0.89890 0.41620 1.00000
  O12 O 0.78403 0.49174 0.66095 1.00000
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