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Pr6CuTe5

Alexandria ALEX

Alex-ID: agm006123784 · Space group: C2/m (#12)

Basic Information

Formula
Pr6CuTe5
Alex-ID
agm006123784
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.78
ų
Cell a
7.7797
Å
Cell b
7.7797
Å
Cell c
7.7787
Å
α angle
99.69
°
β angle
99.69
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CuTe5
Pr
6.00 · 50.0%
Te
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.2281
eV/atom
Corrected total energy
-63.3086
eV
Raw total energy
-63.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PrCu PrTe

Computed at

2023-08-26 02:45:32.773676

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: agm006123784).

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 agm006123784
data_agm006123784
_cell_length_a     7.77965
_cell_length_b     7.77965
_cell_length_c     7.77868
_cell_angle_alpha  99.68661
_cell_angle_beta   99.68660
_cell_angle_gamma  119.81569
_cell_volume       384.78341
_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 0.39114 0.07697 0.23486 1.00000
  Pr2 Pr 0.92303 0.60886 0.76514 1.00000
  Pr3 Pr 0.23230 0.23230 0.75575 1.00000
  Pr4 Pr 0.76770 0.76770 0.24425 1.00000
  Pr5 Pr 0.07697 0.39114 0.23486 1.00000
  Pr6 Pr 0.60886 0.92303 0.76514 1.00000
  Te1 Te 0.82337 0.17663 0.50000 1.00000
  Te2 Te 0.66413 0.33587 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33587 0.66413 0.00000 1.00000
  Te5 Te 0.17663 0.82337 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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