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Sr4Tm4TiZn3O15

Alexandria ALEX

Alex-ID: agm011001850 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sr4Tm4TiZn3O15
Alex-ID
agm011001850
Elements
5
Sites
27
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
391.18
ų
Cell a
3.7787
Å
Cell b
8.3788
Å
Cell c
12.3554
Å
α angle
90.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tm4TiZn3O15
Sr
4.00 · 14.8%
Tm
4.00 · 14.8%
Ti
1.00 · 3.7%
Zn
3.00 · 11.1%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-3.0661
eV/atom
Corrected total energy
-193.5320
eV
Raw total energy
-182.9976
eV

Electronic Structure

Indirect band gap
1.7177
eV
Direct band gap
2.5523
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E15_1_spg10

Decomposition

SrTm2O4 Sr2TiO4 ZnO

Computed at

2024-05-31 06:57:11.154542

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: agm011001850).

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 agm011001850
data_agm011001850
_cell_length_a     3.77871
_cell_length_b     8.37876
_cell_length_c     12.35536
_cell_angle_alpha  90.12335
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.18103
_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 0.50000 0.48552 0.15074 1.00000
  Sr2 Sr 0.50000 0.51448 0.84926 1.00000
  Sr3 Sr 0.00000 0.78240 0.64851 1.00000
  Sr4 Sr 0.00000 0.21760 0.35149 1.00000
  Tm1 Tm 0.00000 0.28040 0.62801 1.00000
  Tm2 Tm 0.00000 0.71960 0.37199 1.00000
  Tm3 Tm 0.50000 0.90432 0.15539 1.00000
  Tm4 Tm 0.50000 0.09568 0.84461 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.23036 0.02783 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.76964 0.97217 1.00000
  O1 O 0.50000 0.28673 0.97180 1.00000
  O2 O 0.00000 0.20507 0.79854 1.00000
  O3 O 0.50000 0.59027 0.32949 1.00000
  O4 O 0.00000 0.50000 0.50000 1.00000
  O5 O 0.50000 0.40973 0.67051 1.00000
  O6 O 0.50000 0.71327 0.02820 1.00000
  O7 O 0.00000 0.79493 0.20146 1.00000
  O8 O 0.50000 0.76922 0.50948 1.00000
  O9 O 0.00000 0.68830 0.82618 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
  O11 O 0.50000 0.99165 0.33061 1.00000
  O12 O 0.00000 0.00000 0.50000 1.00000
  O13 O 0.50000 0.00835 0.66939 1.00000
  O14 O 0.00000 0.31170 0.17382 1.00000
  O15 O 0.50000 0.23078 0.49052 1.00000
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