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AcCoP

Alexandria ALEX

Alex-ID: agm005684682 · Space group: P2_13 (#198)

Basic Information

Formula
AcCoP
Alex-ID
agm005684682
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
241.20
ų
Cell a
6.2248
Å
Cell b
6.2248
Å
Cell c
6.2248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCoP
Ac
4.00 · 33.3%
Co
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.8674
eV/atom
Corrected total energy
-76.9777
eV
Raw total energy
-76.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_72_spg198

Decomposition

Co AcP

Computed at

2023-06-18 05:52:36.445421

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: agm005684682).

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 agm005684682
data_agm005684682
_cell_length_a     6.22478
_cell_length_b     6.22478
_cell_length_c     6.22478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.19682
_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
  Ac1 Ac 0.12620 0.12620 0.12620 1.00000
  Ac2 Ac 0.62620 0.37380 0.87380 1.00000
  Ac3 Ac 0.37380 0.87380 0.62620 1.00000
  Ac4 Ac 0.87380 0.62620 0.37380 1.00000
  Co1 Co 0.34551 0.65449 0.15449 1.00000
  Co2 Co 0.15449 0.34551 0.65449 1.00000
  Co3 Co 0.65449 0.15449 0.34551 1.00000
  Co4 Co 0.84551 0.84551 0.84551 1.00000
  P1 P 0.41070 0.41070 0.41070 1.00000
  P2 P 0.08930 0.58930 0.91070 1.00000
  P3 P 0.91070 0.08930 0.58930 1.00000
  P4 P 0.58930 0.91070 0.08930 1.00000
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