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SrTh4Pt5

Alexandria ALEX

Alex-ID: agm006126705 · Space group: C2/m (#12)

Basic Information

Formula
SrTh4Pt5
Alex-ID
agm006126705
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.58
ų
Cell a
4.1899
Å
Cell b
7.3341
Å
Cell c
9.4716
Å
α angle
75.57
°
β angle
77.22
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTh4Pt5
Sr
1.00 · 10.0%
Th
4.00 · 40.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-1.1199
eV/atom
Corrected total energy
-73.0187
eV
Raw total energy
-73.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
3.7871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_503_spg12

Decomposition

SrThPt2 ThPt

Computed at

2023-10-18 04:30:40

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: agm006126705).

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 agm006126705
data_agm006126705
_cell_length_a     4.18994
_cell_length_b     7.33413
_cell_length_c     9.47159
_cell_angle_alpha  75.56904
_cell_angle_beta   77.22136
_cell_angle_gamma  73.40248
_cell_volume       266.57924
_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 0.59706 0.20506 0.60083 1.00000
  Th2 Th 0.20217 0.39388 0.20179 1.00000
  Th3 Th 0.79783 0.60612 0.79821 1.00000
  Th4 Th 0.40294 0.79494 0.39917 1.00000
  Pt1 Pt 0.20495 0.90299 0.68712 1.00000
  Pt2 Pt 0.79505 0.09701 0.31288 1.00000
  Pt3 Pt 0.39066 0.32732 0.89135 1.00000
  Pt4 Pt 0.00000 0.50000 0.50000 1.00000
  Pt5 Pt 0.60934 0.67268 0.10865 1.00000
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