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PaGaCu

Alexandria ALEX

Alex-ID: agm077810652 · Space group: C2/m (#12)

Basic Information

Formula
PaGaCu
Alex-ID
agm077810652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.98
ų
Cell a
5.5451
Å
Cell b
5.5451
Å
Cell c
10.1059
Å
α angle
82.53
°
β angle
97.47
°
γ angle
133.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGaCu
Pa
4.00 · 33.3%
Ga
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-69.3392
eV
Raw total energy
-69.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
13.0629
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_466_spg14

Decomposition

PaGaCu

Computed at

2025-01-09 07:23:54

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: agm077810652).

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 agm077810652
data_agm077810652
_cell_length_a     5.54507
_cell_length_b     5.54507
_cell_length_c     10.10588
_cell_angle_alpha  82.53039
_cell_angle_beta   97.46961
_cell_angle_gamma  132.99517
_cell_volume       224.97860
_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 0.61473 0.38527 0.63772 1.00000
  Pa2 Pa 0.11107 0.88893 0.12908 1.00000
  Pa3 Pa 0.88893 0.11107 0.87092 1.00000
  Pa4 Pa 0.38527 0.61473 0.36228 1.00000
  Ga1 Ga 0.89974 0.10026 0.57140 1.00000
  Ga2 Ga 0.18438 0.81562 0.84725 1.00000
  Ga3 Ga 0.81562 0.18438 0.15275 1.00000
  Ga4 Ga 0.10026 0.89974 0.42860 1.00000
  Cu1 Cu 0.30942 0.69058 0.64408 1.00000
  Cu2 Cu 0.60509 0.39491 0.94009 1.00000
  Cu3 Cu 0.39491 0.60509 0.05991 1.00000
  Cu4 Cu 0.69058 0.30942 0.35592 1.00000
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