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Pr2Tl3CuSe6

Alexandria ALEX

Alex-ID: agm004635558 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tl3CuSe6
Alex-ID
agm004635558
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.44
ų
Cell a
7.2723
Å
Cell b
7.2723
Å
Cell c
8.0734
Å
α angle
100.92
°
β angle
100.92
°
γ angle
118.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tl3CuSe6
Pr
2.00 · 16.7%
Tl
3.00 · 25.0%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.8638
eV/atom
Corrected total energy
-52.1357
eV
Raw total energy
-52.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.3096
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlCuSe2 PrTlSe2

Computed at

2022-06-27 04:22:21.003220

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: agm004635558).

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 agm004635558
data_agm004635558
_cell_length_a     7.27235
_cell_length_b     7.27235
_cell_length_c     8.07336
_cell_angle_alpha  100.91868
_cell_angle_beta   100.91868
_cell_angle_gamma  118.27860
_cell_volume       349.44278
_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 0.33852 0.66148 0.00000 1.00000
  Pr2 Pr 0.66148 0.33852 0.00000 1.00000
  Tl1 Tl 0.18068 0.81932 0.50000 1.00000
  Tl2 Tl 0.81932 0.18068 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93282 0.64261 0.81115 1.00000
  Se2 Se 0.74089 0.74089 0.25274 1.00000
  Se3 Se 0.06718 0.35739 0.18885 1.00000
  Se4 Se 0.64261 0.93282 0.81115 1.00000
  Se5 Se 0.25911 0.25911 0.74726 1.00000
  Se6 Se 0.35739 0.06718 0.18885 1.00000
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