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U3AsP2

Alexandria ALEX

Alex-ID: agm028670925 · Space group: C2/m (#12)

Basic Information

Formula
U3AsP2
Alex-ID
agm028670925
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.82
ų
Cell a
8.9089
Å
Cell b
8.9089
Å
Cell c
7.9796
Å
α angle
76.83
°
β angle
103.17
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3AsP2
U
6.00 · 50.0%
As
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.8781
eV/atom
Corrected total energy
-109.2045
eV
Raw total energy
-109.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.8665
Total magnetisation
12.8538
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

U4As3P UP

Computed at

2025-01-24 18:08:08

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: agm028670925).

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 agm028670925
data_agm028670925
_cell_length_a     8.90888
_cell_length_b     8.90888
_cell_length_c     7.97958
_cell_angle_alpha  76.83192
_cell_angle_beta   103.16808
_cell_angle_gamma  154.21973
_cell_volume       267.81879
_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 0.33421 0.66579 0.92622 1.00000
  U2 U 0.66386 0.33614 0.59185 1.00000
  U3 U 0.66579 0.33421 0.07378 1.00000
  U4 U 0.99568 0.00432 0.24772 1.00000
  U5 U 0.00432 0.99568 0.75228 1.00000
  U6 U 0.33614 0.66386 0.40815 1.00000
  As1 As 0.83406 0.16594 0.66661 1.00000
  As2 As 0.16594 0.83406 0.33339 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.83106 0.16894 0.16519 1.00000
  P4 P 0.16894 0.83106 0.83481 1.00000
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