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UPa2As3

Alexandria ALEX

Alex-ID: agm005654576 · Space group: Immm (#71)

Basic Information

Formula
UPa2As3
Alex-ID
agm005654576
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.20
ų
Cell a
4.0761
Å
Cell b
5.7814
Å
Cell c
7.1045
Å
α angle
114.01
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPa2As3
U
1.00 · 16.7%
Pa
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.9402
eV/atom
Corrected total energy
-49.8752
eV
Raw total energy
-49.8751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.6377
Total magnetisation
2.1509
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

UPa3As4 UAs

Computed at

2023-08-07 04:42:59.280016

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: agm005654576).

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 agm005654576
data_agm005654576
_cell_length_a     4.07608
_cell_length_b     5.78138
_cell_length_c     7.10447
_cell_angle_alpha  114.00920
_cell_angle_beta   106.67051
_cell_angle_gamma  89.99999
_cell_volume       145.19744
_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 0.50000 0.00000 1.00000
  Pa1 Pa 0.66674 0.16674 0.33347 1.00000
  Pa2 Pa 0.33326 0.83326 0.66653 1.00000
  As1 As 0.33364 0.33364 0.66727 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66636 0.66636 0.33273 1.00000
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