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HEAS Data Platform · Materials Science Database

SrUMnZn3O7

Alexandria ALEX

Alex-ID: agm010982142 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
SrUMnZn3O7
Alex-ID
agm010982142
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
385.09
ų
Cell a
6.4543
Å
Cell b
6.4543
Å
Cell c
10.6741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUMnZn3O7
Sr
2.00 · 7.7%
U
2.00 · 7.7%
Mn
2.00 · 7.7%
Zn
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-2.4099
eV/atom
Corrected total energy
-184.0356
eV
Raw total energy
-170.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.4327
Total magnetisation
13.4084
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

Sr5U5O18 MnO Zn ZnO

Computed at

2024-06-24 11:36:03.215007

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: agm010982142).

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 agm010982142
data_agm010982142
_cell_length_a     6.45428
_cell_length_b     6.45428
_cell_length_c     10.67408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.08536
_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 0.66667 0.33333 0.95236 1.00000
  Sr2 Sr 0.33333 0.66667 0.45236 1.00000
  U1 U 0.66667 0.33333 0.62710 1.00000
  U2 U 0.33333 0.66667 0.12710 1.00000
  Mn1 Mn 0.00000 0.00000 0.07263 1.00000
  Mn2 Mn 0.00000 0.00000 0.57263 1.00000
  Zn1 Zn 0.17073 0.82927 0.81878 1.00000
  Zn2 Zn 0.65853 0.82927 0.81878 1.00000
  Zn3 Zn 0.17073 0.34147 0.81878 1.00000
  Zn4 Zn 0.82927 0.17073 0.31878 1.00000
  Zn5 Zn 0.34147 0.17073 0.31878 1.00000
  Zn6 Zn 0.82927 0.65853 0.31878 1.00000
  O1 O 0.51356 0.48644 0.76903 1.00000
  O2 O 0.97287 0.48644 0.76903 1.00000
  O3 O 0.51356 0.02713 0.76903 1.00000
  O4 O 0.48644 0.51356 0.26903 1.00000
  O5 O 0.02713 0.51356 0.26903 1.00000
  O6 O 0.48644 0.97287 0.26903 1.00000
  O7 O 0.17384 0.82616 0.00883 1.00000
  O8 O 0.65233 0.82616 0.00883 1.00000
  O9 O 0.17384 0.34767 0.00883 1.00000
  O10 O 0.82616 0.17384 0.50883 1.00000
  O11 O 0.34767 0.17384 0.50883 1.00000
  O12 O 0.82616 0.65233 0.50883 1.00000
  O13 O 0.00000 0.00000 0.26699 1.00000
  O14 O 0.00000 0.00000 0.76699 1.00000
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