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UPa2Zn3

Alexandria ALEX

Alex-ID: agm071869871 · Space group: P6/mmm (#191)

Basic Information

Formula
UPa2Zn3
Alex-ID
agm071869871
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
129.40
ų
Cell a
5.2764
Å
Cell b
5.2764
Å
Cell c
5.3669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa2Zn3
U
1.00 · 16.7%
Pa
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
0.1456
eV/atom
Corrected total energy
-33.2464
eV
Raw total energy
-33.2464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6267
Total magnetisation
2.7210
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

PaZn2 U Pa

Computed at

2025-04-13 20:06:25

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: agm071869871).

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 agm071869871
data_agm071869871
_cell_length_a     5.27643
_cell_length_b     5.27643
_cell_length_c     5.36694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.40129
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33333 0.66667 0.00000 1.00000
  Pa2 Pa 0.66667 0.33333 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
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