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Zr3U4PaP8

Alexandria ALEX

Alex-ID: agm044732297 · Space group: R-3m (#166)

Basic Information

Formula
Zr3U4PaP8
Alex-ID
agm044732297
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
326.87
ų
Cell a
7.7632
Å
Cell b
7.7632
Å
Cell c
7.7632
Å
α angle
59.47
°
β angle
59.47
°
γ angle
59.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3U4PaP8
Zr
3.00 · 18.8%
U
4.00 · 25.0%
Pa
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.1957
eV/atom
Corrected total energy
-142.7059
eV
Raw total energy
-142.7059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.3529
Total magnetisation
8.3139
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

ZrUP2 ZrU2P3 PaP

Computed at

2024-12-04 08:45:06

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: agm044732297).

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 agm044732297
data_agm044732297
_cell_length_a     7.76321
_cell_length_b     7.76321
_cell_length_c     7.76321
_cell_angle_alpha  59.47357
_cell_angle_beta   59.47357
_cell_angle_gamma  59.47357
_cell_volume       326.87185
_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 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.74011 0.25143 0.25143 1.00000
  P2 P 0.25143 0.74011 0.25143 1.00000
  P3 P 0.25289 0.25289 0.25289 1.00000
  P4 P 0.25143 0.25143 0.74011 1.00000
  P5 P 0.74857 0.74857 0.25989 1.00000
  P6 P 0.74711 0.74711 0.74711 1.00000
  P7 P 0.74857 0.25989 0.74857 1.00000
  P8 P 0.25989 0.74857 0.74857 1.00000
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