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UPa2P3

Alexandria ALEX

Alex-ID: agm033461391 · Space group: C2/m (#12)

Basic Information

Formula
UPa2P3
Alex-ID
agm033461391
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.27
ų
Cell a
8.8687
Å
Cell b
8.8687
Å
Cell c
7.9475
Å
α angle
76.65
°
β angle
103.35
°
γ angle
154.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa2P3
U
2.00 · 16.7%
Pa
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.2026
eV/atom
Corrected total energy
-107.4614
eV
Raw total energy
-107.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.8814
Total magnetisation
4.0297
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

UPa3P4 UP

Computed at

2025-04-01 15:28:36

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: agm033461391).

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 agm033461391
data_agm033461391
_cell_length_a     8.86870
_cell_length_b     8.86870
_cell_length_c     7.94752
_cell_angle_alpha  76.65439
_cell_angle_beta   103.34561
_cell_angle_gamma  154.31090
_cell_volume       263.27065
_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 0.83229 0.16771 0.16419 1.00000
  U2 U 0.16771 0.83229 0.83581 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.83397 0.16603 0.66580 1.00000
  Pa4 Pa 0.16603 0.83397 0.33420 1.00000
  P1 P 0.33303 0.66697 0.41332 1.00000
  P2 P 0.66683 0.33317 0.08308 1.00000
  P3 P 0.66697 0.33303 0.58668 1.00000
  P4 P 0.00129 0.99871 0.75065 1.00000
  P5 P 0.99871 0.00129 0.24935 1.00000
  P6 P 0.33317 0.66683 0.91692 1.00000
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