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Sr2Sm2V3ZnO12

Alexandria ALEX

Alex-ID: agm010801029 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Sm2V3ZnO12
Alex-ID
agm010801029
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.32
ų
Cell a
5.5206
Å
Cell b
5.6822
Å
Cell c
7.7249
Å
α angle
89.98
°
β angle
90.09
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm2V3ZnO12
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
V
3.00 · 15.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.9722
eV/atom
Corrected total energy
-160.4036
eV
Raw total energy
-146.9301
eV

Electronic Structure

Indirect band gap
1.4263
eV
Direct band gap
1.4567
eV
DOS at Fermi level
-0.0005
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

SmVO3 Sr9SmV7O28 Sm2O3 Zn ZnO

Computed at

2024-06-24 11:34:18.992588

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: agm010801029).

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 agm010801029
data_agm010801029
_cell_length_a     5.52059
_cell_length_b     5.68223
_cell_length_c     7.72490
_cell_angle_alpha  89.97868
_cell_angle_beta   90.08789
_cell_angle_gamma  90.39786
_cell_volume       242.31788
_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 0.49455 0.53043 0.75446 1.00000
  Sr2 Sr 0.99101 0.96567 0.24858 1.00000
  Sm1 Sm 0.02184 0.06287 0.75458 1.00000
  Sm2 Sm 0.51137 0.44605 0.24688 1.00000
  V1 V 0.49490 0.99859 0.50387 1.00000
  V2 V 0.99128 0.50702 0.49848 1.00000
  V3 V 0.50094 0.99230 0.00300 1.00000
  Zn1 Zn 0.00281 0.51113 0.00176 1.00000
  O1 O 0.22143 0.81160 0.95274 1.00000
  O2 O 0.28124 0.27047 0.53863 1.00000
  O3 O 0.77432 0.22699 0.45533 1.00000
  O4 O 0.69162 0.70387 0.04773 1.00000
  O5 O 0.76097 0.20089 0.02886 1.00000
  O6 O 0.70192 0.70259 0.45451 1.00000
  O7 O 0.20399 0.80302 0.54816 1.00000
  O8 O 0.28183 0.27085 0.96518 1.00000
  O9 O 0.59575 0.98262 0.73848 1.00000
  O10 O 0.94350 0.47642 0.73369 1.00000
  O11 O 0.43825 0.01849 0.25727 1.00000
  O12 O 0.09647 0.51814 0.26779 1.00000
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