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Sc5PaCu4

Alexandria ALEX

Alex-ID: agm006115564 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc5PaCu4
Alex-ID
agm006115564
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.18
ų
Cell a
3.2090
Å
Cell b
3.2090
Å
Cell c
18.1768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5PaCu4
Sc
5.00 · 50.0%
Pa
1.00 · 10.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-59.5559
eV
Raw total energy
-59.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.4739
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Sc2Cu Pa ScCu

Computed at

2023-10-18 01:40:51

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: agm006115564).

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 agm006115564
data_agm006115564
_cell_length_a     3.20898
_cell_length_b     3.20898
_cell_length_c     18.17681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.17682
_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
  Sc1 Sc 0.50000 0.50000 0.13385 1.00000
  Sc2 Sc 0.50000 0.50000 0.31674 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.68326 1.00000
  Sc5 Sc 0.50000 0.50000 0.86615 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.22583 1.00000
  Cu2 Cu 0.00000 0.00000 0.40837 1.00000
  Cu3 Cu 0.00000 0.00000 0.59163 1.00000
  Cu4 Cu 0.00000 0.00000 0.77417 1.00000
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