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PrTl6Cu

Alexandria ALEX

Alex-ID: agm071213655 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
PrTl6Cu
Alex-ID
agm071213655
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,015.09
ų
Cell a
10.0500
Å
Cell b
10.0500
Å
Cell c
10.0500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl6Cu
Pr
4.00 · 12.5%
Tl
24.00 · 75.0%
Cu
4.00 · 12.5%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
0.0900
eV/atom
Corrected total energy
-89.6846
eV
Raw total energy
-89.6846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
27.5678
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

PrTl3 Cu Tl

Computed at

2024-08-06 12:43:47.485771

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: agm071213655).

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 agm071213655
data_agm071213655
_cell_length_a     10.05004
_cell_length_b     10.05004
_cell_length_c     10.05004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1015.08752
_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 0.12500 0.12500 0.12500 1.00000
  Pr2 Pr 0.37500 0.87500 0.62500 1.00000
  Pr3 Pr 0.87500 0.62500 0.37500 1.00000
  Pr4 Pr 0.62500 0.37500 0.87500 1.00000
  Tl1 Tl 0.88238 0.56158 0.71654 1.00000
  Tl2 Tl 0.61762 0.43842 0.21654 1.00000
  Tl3 Tl 0.11762 0.06158 0.78346 1.00000
  Tl4 Tl 0.38238 0.93842 0.28346 1.00000
  Tl5 Tl 0.71654 0.88238 0.56158 1.00000
  Tl6 Tl 0.21654 0.61762 0.43842 1.00000
  Tl7 Tl 0.78346 0.11762 0.06158 1.00000
  Tl8 Tl 0.28346 0.38238 0.93842 1.00000
  Tl9 Tl 0.56158 0.71654 0.88238 1.00000
  Tl10 Tl 0.43842 0.21654 0.61762 1.00000
  Tl11 Tl 0.06158 0.78346 0.11762 1.00000
  Tl12 Tl 0.93842 0.28346 0.38238 1.00000
  Tl13 Tl 0.81158 0.63238 0.03346 1.00000
  Tl14 Tl 0.68842 0.36762 0.53346 1.00000
  Tl15 Tl 0.31158 0.86762 0.96654 1.00000
  Tl16 Tl 0.18842 0.13238 0.46654 1.00000
  Tl17 Tl 0.13238 0.46654 0.18842 1.00000
  Tl18 Tl 0.86762 0.96654 0.31158 1.00000
  Tl19 Tl 0.36762 0.53346 0.68842 1.00000
  Tl20 Tl 0.63238 0.03346 0.81158 1.00000
  Tl21 Tl 0.96654 0.31158 0.86762 1.00000
  Tl22 Tl 0.46654 0.18842 0.13238 1.00000
  Tl23 Tl 0.03346 0.81158 0.63238 1.00000
  Tl24 Tl 0.53346 0.68842 0.36762 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
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