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PuZrP2

Alexandria ALEX

Alex-ID: agm003616645 · Space group: R-3m (#166)

Basic Information

Formula
PuZrP2
Alex-ID
agm003616645
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.24
ų
Cell a
3.8525
Å
Cell b
3.8525
Å
Cell c
6.7001
Å
α angle
90.00
°
β angle
106.71
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrP2
Pu
1.00 · 25.0%
Zr
1.00 · 25.0%
P
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3174
eV/atom
Corrected total energy
-38.9695
eV
Raw total energy
-38.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.3018
Total magnetisation
5.1570
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

PuZrP2

Computed at

2022-04-29 11:01:10.682952

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: agm003616645).

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 agm003616645
data_agm003616645
_cell_length_a     3.85250
_cell_length_b     3.85250
_cell_length_c     6.70009
_cell_angle_alpha  90.00332
_cell_angle_beta   106.70893
_cell_angle_gamma  119.99176
_cell_volume       81.24073
_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
  Pu1 Pu 1.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 1.00000 1.00000 1.00000
  P1 P 0.50772 0.25385 0.76157 1.00000
  P2 P 0.49228 0.74616 0.23843 1.00000
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