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U2PaAs3

Alexandria ALEX

Alex-ID: agm005654582 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
U2PaAs3
Alex-ID
agm005654582
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.15
ų
Cell a
4.0560
Å
Cell b
5.7822
Å
Cell c
7.1257
Å
α angle
113.94
°
β angle
106.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2PaAs3
U
2.00 · 33.3%
Pa
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.8230
eV/atom
Corrected total energy
-50.9614
eV
Raw total energy
-50.9614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.6375
Total magnetisation
5.1700
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

UPa3As4 UAs

Computed at

2023-08-07 04:43:13.922647

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: agm005654582).

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 agm005654582
data_agm005654582
_cell_length_a     4.05602
_cell_length_b     5.78221
_cell_length_c     7.12566
_cell_angle_alpha  113.93698
_cell_angle_beta   106.53530
_cell_angle_gamma  90.00000
_cell_volume       145.14923
_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 0.66685 0.16685 0.33370 1.00000
  U2 U 0.33315 0.83315 0.66630 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  As1 As 0.33326 0.33326 0.66652 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66674 0.66674 0.33348 1.00000
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