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Sr3Tb2Hf2Sc2O15

Alexandria ALEX

Alex-ID: agm010174085 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sr3Tb2Hf2Sc2O15
Alex-ID
agm010174085
Elements
5
Sites
24
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
344.19
ų
Cell a
5.8293
Å
Cell b
5.8293
Å
Cell c
11.6959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Tb2Hf2Sc2O15
Sr
3.00 · 12.5%
Tb
2.00 · 8.3%
Hf
2.00 · 8.3%
Sc
2.00 · 8.3%
O
15.00 · 62.5%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
-3.2799
eV/atom
Corrected total energy
-199.9940
eV
Raw total energy
-189.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.0777
Total magnetisation
4.0657
μB

Additional Information

Prototype ID

A2B2C2D3E15_1_spg164

Decomposition

SrO3 SrHfO3 Sc2O3 Tb3ScO6

Computed at

2024-05-31 05:51:29.355638

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: agm010174085).

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 agm010174085
data_agm010174085
_cell_length_a     5.82932
_cell_length_b     5.82932
_cell_length_c     11.69595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       344.19243
_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 0.06537 1.00000
  Sr2 Sr 0.33333 0.66667 0.93463 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.66667 0.33333 0.75917 1.00000
  Tb2 Tb 0.33333 0.66667 0.24083 1.00000
  Hf1 Hf 0.00000 0.00000 0.81405 1.00000
  Hf2 Hf 0.00000 0.00000 0.18595 1.00000
  Sc1 Sc 0.66667 0.33333 0.39609 1.00000
  Sc2 Sc 0.33333 0.66667 0.60391 1.00000
  O1 O 0.35805 0.17903 0.89205 1.00000
  O2 O 0.82097 0.64195 0.89205 1.00000
  O3 O 0.82097 0.17903 0.89205 1.00000
  O4 O 0.64195 0.82097 0.10795 1.00000
  O5 O 0.17903 0.35805 0.10795 1.00000
  O6 O 0.17903 0.82097 0.10795 1.00000
  O7 O 0.32525 0.16263 0.29813 1.00000
  O8 O 0.83737 0.67475 0.29813 1.00000
  O9 O 0.83737 0.16263 0.29813 1.00000
  O10 O 0.67475 0.83737 0.70187 1.00000
  O11 O 0.16263 0.32525 0.70187 1.00000
  O12 O 0.16263 0.83737 0.70187 1.00000
  O13 O 0.50000 0.00000 0.50000 1.00000
  O14 O 0.50000 0.50000 0.50000 1.00000
  O15 O 0.00000 0.50000 0.50000 1.00000
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