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CaPu2Ru3

Alexandria ALEX

Alex-ID: agm034174456 · Space group: P4/mmm (#123)

Basic Information

Formula
CaPu2Ru3
Alex-ID
agm034174456
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
118.94
ų
Cell a
3.3964
Å
Cell b
3.3964
Å
Cell c
10.3102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu2Ru3
Ca
1.00 · 16.7%
Pu
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-58.9643
eV
Raw total energy
-58.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0585
Total magnetisation
7.8594
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

PuRu2 Ca2PuRu2 PuRu

Computed at

2025-04-13 15:18:36

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: agm034174456).

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 agm034174456
data_agm034174456
_cell_length_a     3.39643
_cell_length_b     3.39643
_cell_length_c     10.31018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.93520
_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 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.83498 1.00000
  Pu2 Pu 0.50000 0.50000 0.16502 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.70031 1.00000
  Ru3 Ru 0.00000 0.00000 0.29969 1.00000
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