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Ca2Pu(ZrP2)3

Alexandria ALEX

Alex-ID: agm042132166 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pu(ZrP2)3
Alex-ID
agm042132166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.98
ų
Cell a
6.6607
Å
Cell b
6.6607
Å
Cell c
6.8716
Å
α angle
80.67
°
β angle
99.33
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pu(ZrP2)3
Ca
2.00 · 16.7%
Pu
1.00 · 8.3%
Zr
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.2809
eV/atom
Corrected total energy
-91.8101
eV
Raw total energy
-91.8101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.0159
Total magnetisation
-5.1799
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CaPu2(ZrP2)3 CaZrP2

Computed at

2025-03-02 01:26:39

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: agm042132166).

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 agm042132166
data_agm042132166
_cell_length_a     6.66075
_cell_length_b     6.66075
_cell_length_c     6.87162
_cell_angle_alpha  80.67298
_cell_angle_beta   99.32702
_cell_angle_gamma  60.07274
_cell_volume       249.97991
_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 0.33394 0.33394 0.50000 1.00000
  Ca2 Ca 0.66606 0.66606 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.16891 0.16891 0.00000 1.00000
  Zr2 Zr 0.83109 0.83109 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.41660 0.91054 0.76900 1.00000
  P2 P 0.23743 0.76257 0.23099 1.00000
  P3 P 0.58340 0.08946 0.23100 1.00000
  P4 P 0.08946 0.58340 0.76900 1.00000
  P5 P 0.76257 0.23743 0.76901 1.00000
  P6 P 0.91054 0.41660 0.23100 1.00000
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