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HEAS Data Platform · Materials Science Database

Ca3PuFeCoO9

Alexandria ALEX

Alex-ID: agm011079720 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca3PuFeCoO9
Alex-ID
agm011079720
Elements
5
Sites
30
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
372.04
ų
Cell a
5.4975
Å
Cell b
5.4975
Å
Cell c
14.2145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PuFeCoO9
Ca
6.00 · 20.0%
Pu
2.00 · 6.7%
Fe
2.00 · 6.7%
Co
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.2481
eV/atom
Formation energy
-2.5245
eV/atom
Corrected total energy
-236.8312
eV
Raw total energy
-214.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6106
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

CaPuFeO6 Co3O4 CaO8 Ca(FeO2)2 Ca3PuO6

Computed at

2024-07-12 23:02:05.545663

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: agm011079720).

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 agm011079720
data_agm011079720
_cell_length_a     5.49747
_cell_length_b     5.49747
_cell_length_c     14.21453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.03878
_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
  Ca1 Ca 0.33333 0.66667 0.62974 1.00000
  Ca2 Ca 0.66667 0.33333 0.37014 1.00000
  Ca3 Ca 0.66667 0.33333 0.12974 1.00000
  Ca4 Ca 0.33333 0.66667 0.87014 1.00000
  Ca5 Ca 0.00000 0.00000 0.24905 1.00000
  Ca6 Ca 0.00000 0.00000 0.74905 1.00000
  Pu1 Pu 0.00000 0.00000 0.50108 1.00000
  Pu2 Pu 0.00000 0.00000 0.00108 1.00000
  Fe1 Fe 0.33333 0.66667 0.33634 1.00000
  Fe2 Fe 0.66667 0.33333 0.83634 1.00000
  Co1 Co 0.66667 0.33333 0.66398 1.00000
  Co2 Co 0.33333 0.66667 0.16398 1.00000
  O1 O 0.16882 0.33764 0.09051 1.00000
  O2 O 0.66236 0.83118 0.09051 1.00000
  O3 O 0.16882 0.83118 0.09051 1.00000
  O4 O 0.83333 0.66666 0.91030 1.00000
  O5 O 0.33334 0.16667 0.91030 1.00000
  O6 O 0.83333 0.16667 0.91030 1.00000
  O7 O 0.83118 0.66236 0.59051 1.00000
  O8 O 0.33764 0.16882 0.59051 1.00000
  O9 O 0.83118 0.16882 0.59051 1.00000
  O10 O 0.16667 0.33334 0.41030 1.00000
  O11 O 0.66666 0.83333 0.41030 1.00000
  O12 O 0.16667 0.83333 0.41030 1.00000
  O13 O 0.49225 0.50775 0.24908 1.00000
  O14 O 0.49225 0.98449 0.24908 1.00000
  O15 O 0.01551 0.50775 0.24908 1.00000
  O16 O 0.50775 0.49225 0.74908 1.00000
  O17 O 0.50775 0.01551 0.74908 1.00000
  O18 O 0.98449 0.49225 0.74908 1.00000
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