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UPa5Cr3

Alexandria ALEX

Alex-ID: agm072285362 · Space group: P6/mmm (#191)

Basic Information

Formula
UPa5Cr3
Alex-ID
agm072285362
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
187.21
ų
Cell a
5.2614
Å
Cell b
5.2614
Å
Cell c
7.8093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa5Cr3
U
1.00 · 11.1%
Pa
5.00 · 55.6%
Cr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3595
eV/atom
Formation energy
0.3595
eV/atom
Corrected total energy
-84.4158
eV
Raw total energy
-84.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3337
Total magnetisation
4.5029
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

U Pa Cr

Computed at

2024-09-24 03:49:50.966024

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: agm072285362).

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 agm072285362
data_agm072285362
_cell_length_a     5.26138
_cell_length_b     5.26138
_cell_length_c     7.80927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.21465
_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 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.66667 0.33333 0.82069 1.00000
  Pa3 Pa 0.33333 0.66667 0.17931 1.00000
  Pa4 Pa 0.33333 0.66667 0.82069 1.00000
  Pa5 Pa 0.66667 0.33333 0.17931 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
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