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Sr4TbZr5O15

Alexandria ALEX

Alex-ID: agm021289286 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4TbZr5O15
Alex-ID
agm021289286
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
358.78
ų
Cell a
5.8353
Å
Cell b
7.2115
Å
Cell c
9.3410
Å
α angle
105.02
°
β angle
108.37
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TbZr5O15
Sr
4.00 · 16.0%
Tb
1.00 · 4.0%
Zr
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-3.5953
eV/atom
Corrected total energy
-218.3866
eV
Raw total energy
-207.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8992
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5D15_5_spg1

Decomposition

Tb4Zr3O12 SrZrO3 Zr3O Tb2O3

Computed at

2025-01-15 08:16:24

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: agm021289286).

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 agm021289286
data_agm021289286
_cell_length_a     5.83527
_cell_length_b     7.21146
_cell_length_c     9.34103
_cell_angle_alpha  105.02199
_cell_angle_beta   108.36938
_cell_angle_gamma  90.13652
_cell_volume       358.78176
_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 0.60141 0.39155 0.20707 1.00000
  Sr2 Sr 0.20648 0.81252 0.40515 1.00000
  Sr3 Sr 0.82050 0.19664 0.61209 1.00000
  Sr4 Sr 0.39893 0.61289 0.80534 1.00000
  Tb1 Tb 0.05968 0.04178 0.02035 1.00000
  Zr1 Zr 0.21156 0.30046 0.39928 1.00000
  Zr2 Zr 0.78791 0.70069 0.60229 1.00000
  Zr3 Zr 0.40557 0.10430 0.80516 1.00000
  Zr4 Zr 0.99362 0.50352 0.99567 1.00000
  Zr5 Zr 0.61298 0.90011 0.20574 1.00000
  O1 O 0.47496 0.12457 0.33758 1.00000
  O2 O 0.99216 0.49372 0.49516 1.00000
  O3 O 0.52441 0.86155 0.68230 1.00000
  O4 O 0.25289 0.35159 0.90355 1.00000
  O5 O 0.72558 0.64472 0.08162 1.00000
  O6 O 0.27683 0.18495 0.59295 1.00000
  O7 O 0.82774 0.55628 0.77788 1.00000
  O8 O 0.45725 0.03282 0.02035 1.00000
  O9 O 0.12402 0.35857 0.17245 1.00000
  O10 O 0.76457 0.83179 0.41880 1.00000
  O11 O 0.47298 0.52408 0.45546 1.00000
  O12 O 0.06401 0.92589 0.75584 1.00000
  O13 O 0.76408 0.22637 0.89134 1.00000
  O14 O 0.23915 0.75494 0.10964 1.00000
  O15 O 0.94072 0.06371 0.24694 1.00000
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