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U2AsP3

Alexandria ALEX

Alex-ID: agm034134429 · Space group: Immm (#71)

Basic Information

Formula
U2AsP3
Alex-ID
agm034134429
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.26
ų
Cell a
8.1302
Å
Cell b
8.1302
Å
Cell c
8.1302
Å
α angle
153.07
°
β angle
152.22
°
γ angle
39.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AsP3
U
2.00 · 33.3%
As
1.00 · 16.7%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.7739
eV/atom
Corrected total energy
-48.0988
eV
Raw total energy
-48.0988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.1253
Total magnetisation
2.2874
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

UAsP UP2

Computed at

2025-04-13 17:17:35

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: agm034134429).

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 agm034134429
data_agm034134429
_cell_length_a     8.13021
_cell_length_b     8.13021
_cell_length_c     8.13021
_cell_angle_alpha  153.06937
_cell_angle_beta   152.21696
_cell_angle_gamma  39.07927
_cell_volume       113.25507
_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 0.35922 0.18767 0.82846 1.00000
  U2 U 0.64078 0.46924 0.82846 1.00000
  As1 As 1.00000 0.32880 0.32880 1.00000
  P1 P 0.50000 0.82860 0.32860 1.00000
  P2 P 0.18020 0.00872 0.82852 1.00000
  P3 P 0.81980 0.64832 0.82852 1.00000
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