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Ac2PrCo3

Alexandria ALEX

Alex-ID: agm005678750 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2PrCo3
Alex-ID
agm005678750
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
293.00
ų
Cell a
4.6891
Å
Cell b
8.5202
Å
Cell c
8.4814
Å
α angle
120.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PrCo3
Ac
4.00 · 33.3%
Pr
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-68.6664
eV
Raw total energy
-68.6664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.8408
Total magnetisation
3.5191
μB

Additional Information

Prototype ID

AB2C3_2327_spg63

Decomposition

PrCo AcCo

Computed at

2023-08-17 10:16:39.826658

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: agm005678750).

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 agm005678750
data_agm005678750
_cell_length_a     4.68907
_cell_length_b     8.52016
_cell_length_c     8.48144
_cell_angle_alpha  120.15111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.00239
_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 0.75000 0.49204 0.32502 1.00000
  Ac2 Ac 0.25000 0.50796 0.67498 1.00000
  Ac3 Ac 0.25000 0.83299 0.32502 1.00000
  Ac4 Ac 0.75000 0.16701 0.67498 1.00000
  Pr1 Pr 0.25000 0.15838 0.00000 1.00000
  Pr2 Pr 0.75000 0.84162 1.00000 1.00000
  Co1 Co 0.00000 0.16305 0.32610 1.00000
  Co2 Co 0.50000 0.83695 0.67390 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  Co5 Co 0.00000 0.83695 0.67390 1.00000
  Co6 Co 0.50000 0.16305 0.32610 1.00000
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