Navigation

HEAS Data Platform · Materials Science Database

U3As3P

Alexandria ALEX

Alex-ID: agm003545448 · Space group: C2/m (#12)

Basic Information

Formula
U3As3P
Alex-ID
agm003545448
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.06
ų
Cell a
7.2966
Å
Cell b
7.2966
Å
Cell c
7.0739
Å
α angle
91.89
°
β angle
91.89
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3As3P
U
6.00 · 42.9%
As
6.00 · 42.9%
P
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3387
eV/atom
Formation energy
-0.4763
eV/atom
Corrected total energy
-113.1142
eV
Raw total energy
-113.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.4617
Total magnetisation
13.9929
μB

Additional Information

Prototype ID

AB3C3_339_spg12

Decomposition

U3P4 U3As4

Computed at

2022-04-04 04:30:38.150093

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: agm003545448).

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 agm003545448
data_agm003545448
_cell_length_a     7.29656
_cell_length_b     7.29656
_cell_length_c     7.07389
_cell_angle_alpha  91.89291
_cell_angle_beta   91.89291
_cell_angle_gamma  120.71436
_cell_volume       323.06011
_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 0.95977 0.95977 0.23046 1.00000
  U2 U 0.83275 0.50833 0.74219 1.00000
  U3 U 0.50833 0.83275 0.74219 1.00000
  U4 U 0.16725 0.49167 0.25781 1.00000
  U5 U 0.49167 0.16725 0.25781 1.00000
  U6 U 0.04023 0.04023 0.76954 1.00000
  As1 As 0.65272 0.65272 0.44532 1.00000
  As2 As 0.18074 0.81926 0.50000 1.00000
  As3 As 0.81926 0.18074 0.50000 1.00000
  As4 As 0.19659 0.80341 0.00000 1.00000
  As5 As 0.80341 0.19659 0.00000 1.00000
  As6 As 0.34728 0.34728 0.55468 1.00000
  P1 P 0.66909 0.66909 0.98045 1.00000
  P2 P 0.33091 0.33091 0.01955 1.00000
Get direct link