Navigation

HEAS Data Platform · Materials Science Database

Sr4U3ZnO12

Alexandria ALEX

Alex-ID: agm005254308 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4U3ZnO12
Alex-ID
agm005254308
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.09
ų
Cell a
5.9198
Å
Cell b
6.0294
Å
Cell c
8.5765
Å
α angle
90.43
°
β angle
90.65
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4U3ZnO12
Sr
4.00 · 20.0%
U
3.00 · 15.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-3.3966
eV/atom
Corrected total energy
-169.3305
eV
Raw total energy
-160.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.2071
Total magnetisation
4.0005
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

Sr3UO6 Sr5U5O18 Zn

Computed at

2024-10-13 20:00:26

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: agm005254308).

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 agm005254308
data_agm005254308
_cell_length_a     5.91982
_cell_length_b     6.02937
_cell_length_c     8.57648
_cell_angle_alpha  90.43169
_cell_angle_beta   90.64948
_cell_angle_gamma  90.16033
_cell_volume       306.08911
_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 0.48840 0.46630 0.22921 1.00000
  Sr2 Sr 0.01163 0.94957 0.22709 1.00000
  Sr3 Sr 0.51160 0.53370 0.77079 1.00000
  Sr4 Sr 0.98837 0.05043 0.77291 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28331 0.71753 0.04140 1.00000
  O2 O 0.20329 0.19732 0.43877 1.00000
  O3 O 0.69551 0.29716 0.55949 1.00000
  O4 O 0.78083 0.78658 0.96260 1.00000
  O5 O 0.71669 0.28247 0.95860 1.00000
  O6 O 0.79671 0.80268 0.56123 1.00000
  O7 O 0.30449 0.70284 0.44051 1.00000
  O8 O 0.21917 0.21342 0.03740 1.00000
  O9 O 0.90702 0.53330 0.26540 1.00000
  O10 O 0.59630 0.03277 0.25197 1.00000
  O11 O 0.09298 0.46670 0.73460 1.00000
  O12 O 0.40370 0.96723 0.74803 1.00000
Get direct link