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Sr7(PrU)2

Alexandria ALEX

Alex-ID: agm011782014 · Space group: P-1 (#2)

Basic Information

Formula
Sr7(PrU)2
Alex-ID
agm011782014
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
485.57
ų
Cell a
6.9964
Å
Cell b
7.5810
Å
Cell c
9.4105
Å
α angle
102.86
°
β angle
86.82
°
γ angle
92.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7(PrU)2
Sr
7.00 · 63.6%
Pr
2.00 · 18.2%
U
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4149
eV/atom
Formation energy
0.4149
eV/atom
Corrected total energy
-39.4073
eV
Raw total energy
-39.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.2285
Total magnetisation
5.9220
μB

Additional Information

Prototype ID

A2B2C7_264_spg12

Decomposition

Sr Pr U

Computed at

2024-07-13 23:14:35.542320

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: agm011782014).

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 agm011782014
data_agm011782014
_cell_length_a     6.99645
_cell_length_b     7.58104
_cell_length_c     9.41054
_cell_angle_alpha  102.86230
_cell_angle_beta   86.81754
_cell_angle_gamma  92.63572
_cell_volume       485.57300
_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 0.44239 0.42815 0.79276 1.00000
  Sr2 Sr 0.06206 0.88187 0.25571 1.00000
  Sr3 Sr 0.55761 0.57185 0.20724 1.00000
  Sr4 Sr 0.93794 0.11813 0.74429 1.00000
  Sr5 Sr 0.50000 0.00000 0.00000 1.00000
  Sr6 Sr 0.62849 0.18199 0.40823 1.00000
  Sr7 Sr 0.37151 0.81801 0.59177 1.00000
  Pr1 Pr 0.04795 0.36492 0.15518 1.00000
  Pr2 Pr 0.95205 0.63508 0.84482 1.00000
  U1 U 0.11703 0.38329 0.46690 1.00000
  U2 U 0.88297 0.61671 0.53310 1.00000
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