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PaCu5Se6

Alexandria ALEX

Alex-ID: agm003676496 · Space group: C2/m (#12)

Basic Information

Formula
PaCu5Se6
Alex-ID
agm003676496
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.58
ų
Cell a
6.5226
Å
Cell b
6.5436
Å
Cell c
6.4745
Å
α angle
59.65
°
β angle
80.57
°
γ angle
71.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCu5Se6
Pa
1.00 · 8.3%
Cu
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.3569
eV/atom
Corrected total energy
-55.5254
eV
Raw total energy
-55.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
7.9856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Cu3Se2 PaCuSe3 CuSe

Computed at

2022-04-09 20:45:06.550777

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: agm003676496).

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 agm003676496
data_agm003676496
_cell_length_a     6.52259
_cell_length_b     6.54364
_cell_length_c     6.47447
_cell_angle_alpha  59.64595
_cell_angle_beta   80.57025
_cell_angle_gamma  71.08212
_cell_volume       225.57882
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.14743 0.70514 1.00000
  Cu2 Cu 0.00000 0.32725 0.34551 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 1.00000 0.67275 0.65449 1.00000
  Cu5 Cu 0.50000 0.85257 0.29486 1.00000
  Se1 Se 0.73341 0.07838 0.35095 1.00000
  Se2 Se 0.26659 0.57067 0.35095 1.00000
  Se3 Se 0.24915 0.27750 1.00000 1.00000
  Se4 Se 0.75085 0.72250 0.00000 1.00000
  Se5 Se 0.73341 0.42933 0.64905 1.00000
  Se6 Se 0.26659 0.92162 0.64905 1.00000
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