Navigation

HEAS Data Platform · Materials Science Database

Sr3Th5

Alexandria ALEX

Alex-ID: agm008978367 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr3Th5
Alex-ID
agm008978367
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.74
ų
Cell a
5.1451
Å
Cell b
5.1451
Å
Cell c
11.1716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Th5
Sr
3.00 · 37.5%
Th
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3642
eV/atom
Formation energy
0.3642
eV/atom
Corrected total energy
-39.2665
eV
Raw total energy
-39.2665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_114_spg65

Decomposition

Th Sr

Computed at

2024-07-13 18:39:53.049502

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: agm008978367).

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 agm008978367
data_agm008978367
_cell_length_a     5.14514
_cell_length_b     5.14514
_cell_length_c     11.17162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.73989
_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 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.22987 1.00000
  Th2 Th 0.50000 0.00000 0.77013 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.22987 1.00000
  Th5 Th 0.00000 0.50000 0.77013 1.00000
Get direct link