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Sc(U4P3)2

Alexandria ALEX

Alex-ID: agm071605862 · Space group: R-3 (#148)

Basic Information

Formula
Sc(U4P3)2
Alex-ID
agm071605862
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
301.42
ų
Cell a
8.8976
Å
Cell b
8.8976
Å
Cell c
8.8976
Å
α angle
43.38
°
β angle
43.38
°
γ angle
43.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(U4P3)2
Sc
1.00 · 6.7%
U
8.00 · 53.3%
P
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.7276
eV/atom
Corrected total energy
-140.0103
eV
Raw total energy
-140.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3395
Total magnetisation
3.8607
μB

Additional Information

Prototype ID

AB6C8_241_spg2

Decomposition

ScUP2 UP U2P

Computed at

2024-10-07 03:12:58.240180

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: agm071605862).

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 agm071605862
data_agm071605862
_cell_length_a     8.89761
_cell_length_b     8.89761
_cell_length_c     8.89761
_cell_angle_alpha  43.37922
_cell_angle_beta   43.37922
_cell_angle_gamma  43.37922
_cell_volume       301.41742
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66674 0.66674 0.66674 1.00000
  U2 U 0.33326 0.33326 0.33326 1.00000
  U3 U 0.86183 0.19521 0.52793 1.00000
  U4 U 0.19521 0.52793 0.86183 1.00000
  U5 U 0.52793 0.86183 0.19521 1.00000
  U6 U 0.13817 0.80479 0.47207 1.00000
  U7 U 0.80479 0.47207 0.13817 1.00000
  U8 U 0.47207 0.13817 0.80479 1.00000
  P1 P 0.26273 0.93360 0.60524 1.00000
  P2 P 0.93360 0.60524 0.26273 1.00000
  P3 P 0.60524 0.26273 0.93360 1.00000
  P4 P 0.73727 0.06640 0.39476 1.00000
  P5 P 0.06640 0.39476 0.73727 1.00000
  P6 P 0.39476 0.73727 0.06640 1.00000
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