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Pr2Cu2Te

Alexandria ALEX

Alex-ID: agm034389698 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Cu2Te
Alex-ID
agm034389698
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.29
ų
Cell a
8.4320
Å
Cell b
8.4320
Å
Cell c
8.4320
Å
α angle
29.45
°
β angle
29.45
°
γ angle
29.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu2Te
Pr
2.00 · 40.0%
Cu
2.00 · 40.0%
Te
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.6632
eV/atom
Corrected total energy
-24.3456
eV
Raw total energy
-24.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_9_spg166

Decomposition

PrCu2 PrTe

Computed at

2024-12-26 11:51:11

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: agm034389698).

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 agm034389698
data_agm034389698
_cell_length_a     8.43200
_cell_length_b     8.43200
_cell_length_c     8.43200
_cell_angle_alpha  29.45300
_cell_angle_beta   29.45300
_cell_angle_gamma  29.45300
_cell_volume       128.28798
_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 0.41984 0.41984 0.41984 1.00000
  Pr2 Pr 0.58016 0.58016 0.58016 1.00000
  Cu1 Cu 0.16679 0.16679 0.16679 1.00000
  Cu2 Cu 0.83321 0.83321 0.83321 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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