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AcPrCo

Alexandria ALEX

Alex-ID: agm017155308 · Space group: C2/m (#12)

Basic Information

Formula
AcPrCo
Alex-ID
agm017155308
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.20
ų
Cell a
3.9294
Å
Cell b
6.4970
Å
Cell c
7.4513
Å
α angle
100.59
°
β angle
105.22
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrCo
Ac
2.00 · 33.3%
Pr
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-32.0533
eV
Raw total energy
-32.0533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
8.6670
Total magnetisation
0.0321
μB

Additional Information

Prototype ID

ABC_2316_spg12

Decomposition

PrCo Ac

Computed at

2025-04-15 17:15:52

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: agm017155308).

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 agm017155308
data_agm017155308
_cell_length_a     3.92941
_cell_length_b     6.49701
_cell_length_c     7.45134
_cell_angle_alpha  100.59450
_cell_angle_beta   105.21523
_cell_angle_gamma  89.98845
_cell_volume       180.19934
_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 0.65321 0.79750 0.30457 1.00000
  Ac2 Ac 0.34679 0.20250 0.69543 1.00000
  Pr1 Pr 0.09357 0.27762 0.18435 1.00000
  Pr2 Pr 0.90643 0.72238 0.81565 1.00000
  Co1 Co 0.73514 0.38079 0.47011 1.00000
  Co2 Co 0.26486 0.61921 0.52989 1.00000
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