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Pr3(Tl2Cu)2

Alexandria ALEX

Alex-ID: agm005606470 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Tl2Cu)2
Alex-ID
agm005606470
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.72
ų
Cell a
4.8517
Å
Cell b
6.1695
Å
Cell c
9.3398
Å
α angle
111.51
°
β angle
90.00
°
γ angle
113.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Tl2Cu)2
Pr
3.00 · 33.3%
Tl
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-34.2459
eV
Raw total energy
-34.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9826
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

PrTl PrCu5 Pr3Tl5

Computed at

2023-06-26 23:19:16.810386

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: agm005606470).

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 agm005606470
data_agm005606470
_cell_length_a     4.85174
_cell_length_b     6.16954
_cell_length_c     9.33976
_cell_angle_alpha  111.51114
_cell_angle_beta   90.00000
_cell_angle_gamma  113.15380
_cell_volume       235.72286
_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 0.66851 0.33702 0.64986 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.33149 0.66298 0.35014 1.00000
  Tl1 Tl 0.73275 0.46550 0.08798 1.00000
  Tl2 Tl 0.26725 0.53450 0.91202 1.00000
  Tl3 Tl 0.95659 0.91318 0.63474 1.00000
  Tl4 Tl 0.04341 0.08682 0.36526 1.00000
  Cu1 Cu 0.60267 0.20534 0.27977 1.00000
  Cu2 Cu 0.39733 0.79466 0.72023 1.00000
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