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Sr(ThTi)2

Alexandria ALEX

Alex-ID: agm012860348 · Space group: R-3m (#166)

Basic Information

Formula
Sr(ThTi)2
Alex-ID
agm012860348
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.94
ų
Cell a
13.7561
Å
Cell b
13.7561
Å
Cell c
13.7561
Å
α angle
14.34
°
β angle
14.34
°
γ angle
14.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ThTi)2
Sr
1.00 · 20.0%
Th
2.00 · 40.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4629
eV/atom
Formation energy
0.4629
eV/atom
Corrected total energy
-30.0095
eV
Raw total energy
-30.0095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.7302
Total magnetisation
0.2265
μB

Additional Information

Prototype ID

AB2C2_237_spg1

Decomposition

Sr Th Ti

Computed at

2024-06-01 23:30:05.849828

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: agm012860348).

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 agm012860348
data_agm012860348
_cell_length_a     13.75612
_cell_length_b     13.75612
_cell_length_c     13.75612
_cell_angle_alpha  14.33614
_cell_angle_beta   14.33614
_cell_angle_gamma  14.33614
_cell_volume       138.93606
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.20205 0.20205 0.20205 1.00000
  Th2 Th 0.79795 0.79795 0.79795 1.00000
  Ti1 Ti 0.59569 0.59569 0.59569 1.00000
  Ti2 Ti 0.40431 0.40431 0.40431 1.00000
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