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Pa(CuSe)3

Alexandria ALEX

Alex-ID: agm012950892 · Space group: R-3 (#148)

Basic Information

Formula
Pa(CuSe)3
Alex-ID
agm012950892
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
325.99
ų
Cell a
8.5459
Å
Cell b
8.5459
Å
Cell c
8.5459
Å
α angle
48.96
°
β angle
48.96
°
γ angle
48.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CuSe)3
Pa
2.00 · 14.3%
Cu
6.00 · 42.9%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-0.4159
eV/atom
Corrected total energy
-70.7226
eV
Raw total energy
-70.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9845
Total magnetisation
2.0273
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

PaCuSe3 Cu

Computed at

2024-05-28 22:03:22.669076

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: agm012950892).

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 agm012950892
data_agm012950892
_cell_length_a     8.54590
_cell_length_b     8.54590
_cell_length_c     8.54590
_cell_angle_alpha  48.96046
_cell_angle_beta   48.96046
_cell_angle_gamma  48.96046
_cell_volume       325.98848
_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
  Pa1 Pa 0.67221 0.67221 0.67221 1.00000
  Pa2 Pa 0.32779 0.32779 0.32779 1.00000
  Cu1 Cu 0.34185 0.76069 0.53002 1.00000
  Cu2 Cu 0.76069 0.53002 0.34185 1.00000
  Cu3 Cu 0.53002 0.34185 0.76069 1.00000
  Cu4 Cu 0.46998 0.65815 0.23931 1.00000
  Cu5 Cu 0.23931 0.46998 0.65815 1.00000
  Cu6 Cu 0.65815 0.23931 0.46998 1.00000
  Se1 Se 0.38583 0.07047 0.75302 1.00000
  Se2 Se 0.75302 0.38583 0.07047 1.00000
  Se3 Se 0.07047 0.75302 0.38583 1.00000
  Se4 Se 0.92953 0.24698 0.61417 1.00000
  Se5 Se 0.24698 0.61417 0.92953 1.00000
  Se6 Se 0.61417 0.92953 0.24698 1.00000
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