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Sr4Th3UP8

Alexandria ALEX

Alex-ID: agm004736730 · Space group: R-3m (#166)

Basic Information

Formula
Sr4Th3UP8
Alex-ID
agm004736730
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
433.32
ų
Cell a
8.4570
Å
Cell b
8.5311
Å
Cell c
8.4575
Å
α angle
119.72
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Th3UP8
Sr
4.00 · 25.0%
Th
3.00 · 18.8%
U
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.2879
eV/atom
Corrected total energy
-104.1985
eV
Raw total energy
-104.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.2151
Total magnetisation
1.7816
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

SrThP2 Sr2UP3 UP

Computed at

2022-07-10 07:39:58.913975

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: agm004736730).

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 agm004736730
data_agm004736730
_cell_length_a     8.45698
_cell_length_b     8.53112
_cell_length_c     8.45748
_cell_angle_alpha  119.71652
_cell_angle_beta   119.99807
_cell_angle_gamma  90.00000
_cell_volume       433.31864
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  P1 P 0.23491 0.71949 0.98460 1.00000
  P2 P 0.23489 0.71949 0.46978 1.00000
  P3 P 0.25827 0.27481 0.51653 1.00000
  P4 P 0.74969 0.71949 0.98460 1.00000
  P5 P 0.25031 0.28051 0.01540 1.00000
  P6 P 0.74173 0.72519 0.48347 1.00000
  P7 P 0.76511 0.28051 0.53022 1.00000
  P8 P 0.76509 0.28051 0.01540 1.00000
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