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UPa5As6

Alexandria ALEX

Alex-ID: agm029323686 · Space group: C2/m (#12)

Basic Information

Formula
UPa5As6
Alex-ID
agm029323686
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.14
ų
Cell a
9.1562
Å
Cell b
9.1562
Å
Cell c
8.2006
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa5As6
U
1.00 · 8.3%
Pa
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0003
eV/atom
Corrected total energy
-98.6818
eV
Raw total energy
-98.6818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.7735
Total magnetisation
2.1186
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

UPa4As5 PaAs

Computed at

2025-02-28 10:47:46

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: agm029323686).

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 agm029323686
data_agm029323686
_cell_length_a     9.15618
_cell_length_b     9.15618
_cell_length_c     8.20058
_cell_angle_alpha  77.04399
_cell_angle_beta   102.95601
_cell_angle_gamma  154.20522
_cell_volume       291.14416
_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 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83360 0.16640 0.66702 1.00000
  Pa2 Pa 0.16640 0.83360 0.33298 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.83326 0.16674 0.16603 1.00000
  Pa5 Pa 0.16674 0.83326 0.83397 1.00000
  As1 As 0.33354 0.66646 0.91657 1.00000
  As2 As 0.66675 0.33325 0.58355 1.00000
  As3 As 0.66646 0.33354 0.08343 1.00000
  As4 As 0.99986 0.00014 0.24946 1.00000
  As5 As 0.00014 0.99986 0.75054 1.00000
  As6 As 0.33325 0.66675 0.41645 1.00000
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