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Ac2Pr5CdCo2

Alexandria ALEX

Alex-ID: agm045977973 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2Pr5CdCo2
Alex-ID
agm045977973
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
609.07
ų
Cell a
12.5532
Å
Cell b
12.5532
Å
Cell c
3.8651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr5CdCo2
Ac
4.00 · 20.0%
Pr
10.00 · 50.0%
Cd
2.00 · 10.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-96.2933
eV
Raw total energy
-96.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3848
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_57_spg55

Decomposition

Pr23Cd4Co7 Ac3Co Pr4CdCo Ac

Computed at

2025-02-23 05:08:36

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: agm045977973).

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 agm045977973
data_agm045977973
_cell_length_a     12.55316
_cell_length_b     12.55316
_cell_length_c     3.86508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.06630
_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 0.68122 0.81878 0.00000 1.00000
  Ac2 Ac 0.31878 0.18122 0.00000 1.00000
  Ac3 Ac 0.18122 0.68122 0.00000 1.00000
  Ac4 Ac 0.81878 0.31878 0.00000 1.00000
  Pr1 Pr 0.21741 0.93665 0.50000 1.00000
  Pr2 Pr 0.78259 0.06335 0.50000 1.00000
  Pr3 Pr 0.06335 0.21741 0.50000 1.00000
  Pr4 Pr 0.71741 0.56335 0.50000 1.00000
  Pr5 Pr 0.93665 0.78259 0.50000 1.00000
  Pr6 Pr 0.28259 0.43665 0.50000 1.00000
  Pr7 Pr 0.56335 0.28259 0.50000 1.00000
  Pr8 Pr 0.43665 0.71741 0.50000 1.00000
  Pr9 Pr 0.50000 0.00000 0.50000 1.00000
  Pr10 Pr 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.13051 0.36949 0.00000 1.00000
  Co2 Co 0.86949 0.63051 0.00000 1.00000
  Co3 Co 0.63051 0.13051 0.00000 1.00000
  Co4 Co 0.36949 0.86949 0.00000 1.00000
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