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HfU3(PaP3)2

Alexandria ALEX

Alex-ID: agm033355017 · Space group: C2/m (#12)

Basic Information

Formula
HfU3(PaP3)2
Alex-ID
agm033355017
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.03
ų
Cell a
8.7565
Å
Cell b
8.7565
Å
Cell c
7.8842
Å
α angle
76.26
°
β angle
103.74
°
γ angle
154.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfU3(PaP3)2
Hf
1.00 · 8.3%
U
3.00 · 25.0%
Pa
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.1412
eV/atom
Corrected total energy
-108.9692
eV
Raw total energy
-108.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.2878
Total magnetisation
6.3614
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

UPa3P4 UP HfU2P3

Computed at

2025-02-03 00:29:30

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: agm033355017).

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 agm033355017
data_agm033355017
_cell_length_a     8.75648
_cell_length_b     8.75648
_cell_length_c     7.88416
_cell_angle_alpha  76.25524
_cell_angle_beta   103.74476
_cell_angle_gamma  154.43315
_cell_volume       253.03010
_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
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.83183 0.16817 0.66402 1.00000
  U3 U 0.16817 0.83183 0.33598 1.00000
  Pa1 Pa 0.83531 0.16469 0.16785 1.00000
  Pa2 Pa 0.16469 0.83531 0.83215 1.00000
  P1 P 0.33877 0.66123 0.42106 1.00000
  P2 P 0.66691 0.33309 0.08646 1.00000
  P3 P 0.66123 0.33877 0.57894 1.00000
  P4 P 0.99746 0.00254 0.73742 1.00000
  P5 P 0.00254 0.99746 0.26258 1.00000
  P6 P 0.33309 0.66691 0.91354 1.00000
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