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Pr4CuSe3

Alexandria ALEX

Alex-ID: agm006040992 · Space group: P2/c (#13)

Basic Information

Formula
Pr4CuSe3
Alex-ID
agm006040992
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
437.33
ų
Cell a
7.3235
Å
Cell b
7.4423
Å
Cell c
8.5149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CuSe3
Pr
8.00 · 50.0%
Se
6.00 · 37.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.4012
eV/atom
Corrected total energy
-89.9535
eV
Raw total energy
-89.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pr6CuSe5 PrCu

Computed at

2023-09-24 01:46:03.707564

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: agm006040992).

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 agm006040992
data_agm006040992
_cell_length_a     7.32345
_cell_length_b     7.44228
_cell_length_c     8.51491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.55316
_cell_volume       437.32606
_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 0.99862 0.24544 0.62806 1.00000
  Pr2 Pr 0.50002 0.24749 0.87663 1.00000
  Pr3 Pr 0.49862 0.24544 0.37194 1.00000
  Pr4 Pr 0.00002 0.24749 0.12337 1.00000
  Pr5 Pr 0.99998 0.75251 0.87663 1.00000
  Pr6 Pr 0.50138 0.75456 0.62806 1.00000
  Pr7 Pr 0.49998 0.75251 0.12337 1.00000
  Pr8 Pr 0.00138 0.75456 0.37194 1.00000
  Se1 Se 0.75000 0.00000 0.37535 1.00000
  Se2 Se 0.25000 0.00000 0.62465 1.00000
  Se3 Se 0.75000 0.50000 0.62197 1.00000
  Se4 Se 0.75000 0.50000 0.12608 1.00000
  Se5 Se 0.25000 0.50000 0.37803 1.00000
  Se6 Se 0.25000 0.50000 0.87392 1.00000
  Cu1 Cu 0.75000 0.00000 0.87562 1.00000
  Cu2 Cu 0.25000 0.00000 0.12438 1.00000
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