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Pr3Tl2Cu5Se8

Alexandria ALEX

Alex-ID: agm009495097 · Space group: Cm (#8)

Basic Information

Formula
Pr3Tl2Cu5Se8
Alex-ID
agm009495097
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
446.49
ų
Cell a
7.5810
Å
Cell b
7.5810
Å
Cell c
15.6564
Å
α angle
69.64
°
β angle
69.64
°
γ angle
32.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tl2Cu5Se8
Pr
3.00 · 16.7%
Tl
2.00 · 11.1%
Cu
5.00 · 27.8%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.8871
eV/atom
Corrected total energy
-83.7759
eV
Raw total energy
-83.7759
eV

Electronic Structure

Indirect band gap
0.8385
eV
Direct band gap
1.1599
eV
DOS at Fermi level
-0.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

PrTlSe2 Pr8Se15 Tl(CuSe)2 Cu

Computed at

2024-04-21 18:55:51.935979

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: agm009495097).

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 agm009495097
data_agm009495097
_cell_length_a     7.58096
_cell_length_b     7.58096
_cell_length_c     15.65642
_cell_angle_alpha  69.63687
_cell_angle_beta   69.63687
_cell_angle_gamma  32.16414
_cell_volume       446.48726
_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 0.96640 0.96640 0.40731 1.00000
  Pr2 Pr 0.66951 0.66951 0.17667 1.00000
  Pr3 Pr 0.79926 0.79926 0.78475 1.00000
  Tl1 Tl 0.98625 0.98625 0.00751 1.00000
  Tl2 Tl 0.63556 0.63556 0.58367 1.00000
  Cu1 Cu 0.26643 0.26643 0.95843 1.00000
  Cu2 Cu 0.35404 0.35404 0.59212 1.00000
  Cu3 Cu 0.01424 0.01424 0.79462 1.00000
  Cu4 Cu 0.22041 0.22041 0.32341 1.00000
  Cu5 Cu 0.41390 0.41390 0.26291 1.00000
  Se1 Se 0.42763 0.42763 0.83648 1.00000
  Se2 Se 0.67631 0.67631 0.98515 1.00000
  Se3 Se 0.31856 0.31856 0.15479 1.00000
  Se4 Se 0.19151 0.19151 0.72824 1.00000
  Se5 Se 0.94564 0.94564 0.59927 1.00000
  Se6 Se 0.31645 0.31645 0.43504 1.00000
  Se7 Se 0.62554 0.62554 0.37647 1.00000
  Se8 Se 0.01022 0.01022 0.20664 1.00000
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