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Sr2Hf2U3V2O15

Alexandria ALEX

Alex-ID: agm010131332 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
Sr2Hf2U3V2O15
Alex-ID
agm010131332
Elements
5
Sites
48
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
651.90
ų
Cell a
5.7266
Å
Cell b
5.7266
Å
Cell c
22.9537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf2U3V2O15
Sr
4.00 · 8.3%
Hf
4.00 · 8.3%
U
6.00 · 12.5%
V
4.00 · 8.3%
O
30.00 · 62.5%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-3.3866
eV/atom
Corrected total energy
-462.0787
eV
Raw total energy
-434.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
27.6518
Total magnetisation
20.0002
μB

Additional Information

Prototype ID

A2B2C2D3E15_0_spg165

Decomposition

Sr5U5O18 UO2 HfO2 V2O3 V

Computed at

2024-05-31 07:52:54.352426

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: agm010131332).

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 agm010131332
data_agm010131332
_cell_length_a     5.72663
_cell_length_b     5.72663
_cell_length_c     22.95369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       651.90029
_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 0.33333 0.66667 0.52858 1.00000
  Sr2 Sr 0.66667 0.33333 0.47142 1.00000
  Sr3 Sr 0.66667 0.33333 0.97142 1.00000
  Sr4 Sr 0.33333 0.66667 0.02858 1.00000
  Hf1 Hf 0.00000 0.00000 0.60145 1.00000
  Hf2 Hf 0.00000 0.00000 0.39855 1.00000
  Hf3 Hf 0.00000 0.00000 0.89855 1.00000
  Hf4 Hf 0.00000 0.00000 0.10145 1.00000
  U1 U 0.33333 0.66667 0.87069 1.00000
  U2 U 0.66667 0.33333 0.12931 1.00000
  U3 U 0.66667 0.33333 0.62931 1.00000
  U4 U 0.33333 0.66667 0.37069 1.00000
  U5 U 0.00000 0.00000 0.75000 1.00000
  U6 U 0.00000 0.00000 0.25000 1.00000
  V1 V 0.33333 0.66667 0.70376 1.00000
  V2 V 0.66667 0.33333 0.29624 1.00000
  V3 V 0.66667 0.33333 0.79624 1.00000
  V4 V 0.33333 0.66667 0.20376 1.00000
  O1 O 0.36963 0.00000 0.75000 1.00000
  O2 O 0.63037 0.00000 0.25000 1.00000
  O3 O 0.00000 0.36963 0.75000 1.00000
  O4 O 0.00000 0.63037 0.25000 1.00000
  O5 O 0.63037 0.63037 0.75000 1.00000
  O6 O 0.36963 0.36963 0.25000 1.00000
  O7 O 0.35437 0.08517 0.56152 1.00000
  O8 O 0.64563 0.91483 0.43848 1.00000
  O9 O 0.91483 0.26921 0.56152 1.00000
  O10 O 0.08517 0.35437 0.93848 1.00000
  O11 O 0.08517 0.73079 0.43848 1.00000
  O12 O 0.91483 0.64563 0.06152 1.00000
  O13 O 0.73079 0.64563 0.56152 1.00000
  O14 O 0.26921 0.91483 0.93848 1.00000
  O15 O 0.26921 0.35437 0.43848 1.00000
  O16 O 0.73079 0.08517 0.06152 1.00000
  O17 O 0.64563 0.73079 0.93848 1.00000
  O18 O 0.35437 0.26921 0.06152 1.00000
  O19 O 0.28052 0.30427 0.65849 1.00000
  O20 O 0.71948 0.69573 0.34151 1.00000
  O21 O 0.69573 0.97625 0.65849 1.00000
  O22 O 0.30427 0.28052 0.84151 1.00000
  O23 O 0.30427 0.02375 0.34151 1.00000
  O24 O 0.69573 0.71948 0.15849 1.00000
  O25 O 0.02375 0.71948 0.65849 1.00000
  O26 O 0.97625 0.69573 0.84151 1.00000
  O27 O 0.97625 0.28052 0.34151 1.00000
  O28 O 0.02375 0.30427 0.15849 1.00000
  O29 O 0.71948 0.02375 0.84151 1.00000
  O30 O 0.28052 0.97625 0.15849 1.00000
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