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PrTl(ReO4)2

Alexandria ALEX

Alex-ID: agm004875171 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PrTl(ReO4)2
Alex-ID
agm004875171
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
260.24
ų
Cell a
6.1875
Å
Cell b
6.1875
Å
Cell c
7.8491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(ReO4)2
Pr
1.00 · 8.3%
Tl
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-2.2653
eV/atom
Corrected total energy
-98.8953
eV
Raw total energy
-93.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.8890
Total magnetisation
1.9783
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Pr(ReO4)3 TlReO4 Pr2ReO5 Re

Computed at

2023-01-06 00:38:58.105197

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: agm004875171).

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 agm004875171
data_agm004875171
_cell_length_a     6.18750
_cell_length_b     6.18750
_cell_length_c     7.84906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.24303
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.66667 0.33333 0.23323 1.00000
  Re2 Re 0.33333 0.66667 0.76677 1.00000
  O1 O 0.33333 0.66667 0.99132 1.00000
  O2 O 0.34941 0.17617 0.31266 1.00000
  O3 O 0.82383 0.17324 0.31266 1.00000
  O4 O 0.66667 0.33333 0.00868 1.00000
  O5 O 0.17617 0.82676 0.68734 1.00000
  O6 O 0.65059 0.82383 0.68734 1.00000
  O7 O 0.17324 0.34941 0.68734 1.00000
  O8 O 0.82676 0.65059 0.31266 1.00000
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