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Sr3(ThFe)4

Alexandria ALEX

Alex-ID: agm008929979 · Space group: Immm (#71)

Basic Information

Formula
Sr3(ThFe)4
Alex-ID
agm008929979
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.90
ų
Cell a
9.4851
Å
Cell b
9.4851
Å
Cell c
9.4851
Å
α angle
157.36
°
β angle
116.84
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ThFe)4
Sr
3.00 · 27.3%
Th
4.00 · 36.4%
Fe
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4047
eV/atom
Formation energy
0.3353
eV/atom
Corrected total energy
-64.9205
eV
Raw total energy
-64.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.1397
Total magnetisation
2.0399
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Th2Fe7 Sr Th7Fe3

Computed at

2024-06-24 11:55:21.681776

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: agm008929979).

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 agm008929979
data_agm008929979
_cell_length_a     9.48510
_cell_length_b     9.48510
_cell_length_c     9.48510
_cell_angle_alpha  157.35689
_cell_angle_beta   116.84239
_cell_angle_gamma  68.00915
_cell_volume       290.90340
_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 0.88695 0.38695 0.50000 1.00000
  Sr2 Sr 0.11305 0.61305 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.47822 0.15987 0.31835 1.00000
  Th2 Th 0.15849 0.84013 0.31835 1.00000
  Th3 Th 0.52178 0.84013 0.68165 1.00000
  Th4 Th 0.84151 0.15987 0.68165 1.00000
  Fe1 Fe 0.29252 0.29252 0.00000 1.00000
  Fe2 Fe 0.70748 0.70748 0.00000 1.00000
  Fe3 Fe 0.77223 0.00000 0.77223 1.00000
  Fe4 Fe 0.22777 0.00000 0.22777 1.00000
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