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UPaAs2

Alexandria ALEX

Alex-ID: agm106942665 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
UPaAs2
Alex-ID
agm106942665
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
193.32
ų
Cell a
4.0616
Å
Cell b
5.7790
Å
Cell c
8.2362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaAs2
U
2.00 · 25.0%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.8815
eV/atom
Corrected total energy
-67.2242
eV
Raw total energy
-67.2242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
19.8401
Total magnetisation
4.5404
μB

Additional Information

Prototype ID

ABC2_771_spg36

Decomposition

UPa3As4 UAs

Computed at

2025-06-30 13:48:02

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: agm106942665).

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 agm106942665
data_agm106942665
_cell_length_a     4.06157
_cell_length_b     5.77895
_cell_length_c     8.23622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.31742
_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 0.00000 0.62431 1.00000
  U2 U 0.00000 0.50000 0.37569 1.00000
  Pa1 Pa 0.50000 0.00000 0.12456 1.00000
  Pa2 Pa 0.00000 0.50000 0.87544 1.00000
  As1 As 0.50000 0.50000 0.12622 1.00000
  As2 As 0.00000 0.00000 0.87378 1.00000
  As3 As 0.50000 0.50000 0.62503 1.00000
  As4 As 0.00000 0.00000 0.37497 1.00000
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