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ZrU2(PaP2)3

Alexandria ALEX

Alex-ID: agm027436627 · Space group: C2/m (#12)

Basic Information

Formula
ZrU2(PaP2)3
Alex-ID
agm027436627
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.35
ų
Cell a
8.7669
Å
Cell b
8.7669
Å
Cell c
7.8568
Å
α angle
76.76
°
β angle
103.24
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2(PaP2)3
Zr
1.00 · 8.3%
U
2.00 · 16.7%
Pa
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.2140
eV/atom
Corrected total energy
-106.6473
eV
Raw total energy
-106.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.1198
Total magnetisation
4.4250
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ZrU2P3 PaP

Computed at

2025-02-22 01:35:39

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: agm027436627).

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 agm027436627
data_agm027436627
_cell_length_a     8.76686
_cell_length_b     8.76686
_cell_length_c     7.85682
_cell_angle_alpha  76.76445
_cell_angle_beta   103.23555
_cell_angle_gamma  154.21266
_cell_volume       255.34887
_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
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  U1 U 0.83440 0.16560 0.66821 1.00000
  U2 U 0.16560 0.83440 0.33179 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.83260 0.16740 0.16599 1.00000
  Pa3 Pa 0.16740 0.83260 0.83401 1.00000
  P1 P 0.33780 0.66220 0.91673 1.00000
  P2 P 0.66764 0.33236 0.58153 1.00000
  P3 P 0.66220 0.33780 0.08327 1.00000
  P4 P 0.99997 0.00003 0.24086 1.00000
  P5 P 0.00003 0.99997 0.75914 1.00000
  P6 P 0.33236 0.66764 0.41847 1.00000
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