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CaPu(HfP2)2

Alexandria ALEX

Alex-ID: agm034696319 · Space group: Imma (#74)

Basic Information

Formula
CaPu(HfP2)2
Alex-ID
agm034696319
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
325.13
ų
Cell a
7.7164
Å
Cell b
7.7164
Å
Cell c
7.7164
Å
α angle
119.48
°
β angle
120.41
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu(HfP2)2
Ca
2.00 · 12.5%
Pu
2.00 · 12.5%
Hf
4.00 · 25.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.2653
eV/atom
Corrected total energy
-136.0058
eV
Raw total energy
-136.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.5924
Total magnetisation
10.3270
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

PuHfP2 CaHfP2

Computed at

2024-11-08 16:36:26.814810

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: agm034696319).

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 agm034696319
data_agm034696319
_cell_length_a     7.71642
_cell_length_b     7.71642
_cell_length_c     7.71642
_cell_angle_alpha  119.48320
_cell_angle_beta   120.40697
_cell_angle_gamma  90.09700
_cell_volume       325.13051
_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 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.00000 1.00000
  P1 P 0.75612 0.23984 0.98373 1.00000
  P2 P 0.75612 0.77239 0.51627 1.00000
  P3 P 0.24388 0.22761 0.48373 1.00000
  P4 P 0.24388 0.76016 0.01627 1.00000
  P5 P 0.23116 0.24235 0.98881 1.00000
  P6 P 0.75354 0.24235 0.51119 1.00000
  P7 P 0.24646 0.75765 0.48881 1.00000
  P8 P 0.76884 0.75765 0.01119 1.00000
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