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Pr2Cu2Se

Alexandria ALEX

Alex-ID: agm032507611 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Cu2Se
Alex-ID
agm032507611
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.88
ų
Cell a
8.0534
Å
Cell b
8.0534
Å
Cell c
8.0534
Å
α angle
30.31
°
β angle
30.31
°
γ angle
30.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu2Se
Pr
2.00 · 40.0%
Cu
2.00 · 40.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.8145
eV/atom
Corrected total energy
-25.4509
eV
Raw total energy
-25.4509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2252_spg12

Decomposition

Pr6CuSe5 PrCu5 PrCu2

Computed at

2025-02-25 01:00:09

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: agm032507611).

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 agm032507611
data_agm032507611
_cell_length_a     8.05337
_cell_length_b     8.05337
_cell_length_c     8.05337
_cell_angle_alpha  30.30868
_cell_angle_beta   30.30868
_cell_angle_gamma  30.30868
_cell_volume       117.88388
_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 0.41330 0.41330 0.41330 1.00000
  Pr2 Pr 0.58670 0.58670 0.58670 1.00000
  Cu1 Cu 0.16684 0.16684 0.16684 1.00000
  Cu2 Cu 0.83316 0.83316 0.83316 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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