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Pa8Ga2Co

Alexandria ALEX

Alex-ID: agm003530995 · Space group: C2/m (#12)

Basic Information

Formula
Pa8Ga2Co
Alex-ID
agm003530995
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.58
ų
Cell a
5.2589
Å
Cell b
6.5094
Å
Cell c
8.1807
Å
α angle
110.94
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8Ga2Co
Pa
8.00 · 72.7%
Ga
2.00 · 18.2%
Co
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.0533
eV/atom
Corrected total energy
-89.7587
eV
Raw total energy
-89.7587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1515
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Pa7Ga PaGaCo

Computed at

2022-03-14 22:53:36.985231

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: agm003530995).

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 agm003530995
data_agm003530995
_cell_length_a     5.25891
_cell_length_b     6.50944
_cell_length_c     8.18074
_cell_angle_alpha  110.93728
_cell_angle_beta   108.74884
_cell_angle_gamma  90.00000
_cell_volume       245.58044
_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 0.38591 0.58281 0.77182 1.00000
  Pa2 Pa 0.63988 0.87008 0.27976 1.00000
  Pa3 Pa 0.82642 0.83535 0.65285 1.00000
  Pa4 Pa 0.99816 0.25443 0.99633 1.00000
  Pa5 Pa 0.17358 0.16465 0.34715 1.00000
  Pa6 Pa 0.36012 0.12992 0.72024 1.00000
  Pa7 Pa 0.61409 0.41719 0.22818 1.00000
  Pa8 Pa 0.00184 0.74557 0.00367 1.00000
  Ga1 Ga 0.80479 0.32404 0.60959 1.00000
  Ga2 Ga 0.19521 0.67596 0.39041 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
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