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Ca2Pu(HfP2)3

Alexandria ALEX

Alex-ID: agm030763795 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pu(HfP2)3
Alex-ID
agm030763795
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.33
ų
Cell a
8.7142
Å
Cell b
8.7142
Å
Cell c
7.8627
Å
α angle
75.02
°
β angle
104.98
°
γ angle
154.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pu(HfP2)3
Ca
2.00 · 16.7%
Pu
1.00 · 8.3%
Hf
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.2617
eV/atom
Corrected total energy
-95.7955
eV
Raw total energy
-95.7955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.9676
Total magnetisation
5.2345
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuHfP2 CaHfP2

Computed at

2025-01-24 21:46:52

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: agm030763795).

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 agm030763795
data_agm030763795
_cell_length_a     8.71420
_cell_length_b     8.71420
_cell_length_c     7.86268
_cell_angle_alpha  75.02067
_cell_angle_beta   104.97933
_cell_angle_gamma  154.66838
_cell_volume       246.33313
_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 0.83223 0.16777 0.16294 1.00000
  Ca2 Ca 0.16777 0.83223 0.83706 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.83209 0.16791 0.66652 1.00000
  Hf3 Hf 0.16791 0.83209 0.33348 1.00000
  P1 P 0.32933 0.67067 0.43050 1.00000
  P2 P 0.66059 0.33941 0.09936 1.00000
  P3 P 0.67067 0.32933 0.56951 1.00000
  P4 P 0.99487 0.00513 0.75897 1.00000
  P5 P 0.00513 0.99487 0.24103 1.00000
  P6 P 0.33941 0.66059 0.90064 1.00000
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