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Ca2Pu3Fe2

Alexandria ALEX

Alex-ID: agm009656283 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pu3Fe2
Alex-ID
agm009656283
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.80
ų
Cell a
3.9763
Å
Cell b
7.2161
Å
Cell c
6.1202
Å
α angle
94.69
°
β angle
71.04
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pu3Fe2
Ca
2.00 · 28.6%
Pu
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
0.2147
eV/atom
Corrected total energy
-62.4220
eV
Raw total energy
-62.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.7530
Total magnetisation
-4.0614
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

PuFe2 Ca Pu

Computed at

2024-05-28 13:54:18.746860

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: agm009656283).

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 agm009656283
data_agm009656283
_cell_length_a     3.97633
_cell_length_b     7.21610
_cell_length_c     6.12022
_cell_angle_alpha  94.68864
_cell_angle_beta   71.03904
_cell_angle_gamma  74.01399
_cell_volume       156.80312
_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 0.64238 0.22703 0.48821 1.00000
  Ca2 Ca 0.35762 0.77297 0.51179 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.23874 0.44791 0.07451 1.00000
  Pu3 Pu 0.76126 0.55209 0.92549 1.00000
  Fe1 Fe 0.04619 0.83470 0.07327 1.00000
  Fe2 Fe 0.95381 0.16530 0.92673 1.00000
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