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SrTb3Pt8

Alexandria ALEX

Alex-ID: agm006016428 · Space group: P3m1 (#156)

Basic Information

Formula
SrTb3Pt8
Alex-ID
agm006016428
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
233.66
ų
Cell a
5.4909
Å
Cell b
5.4909
Å
Cell c
8.9487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTb3Pt8
Sr
1.00 · 8.3%
Tb
3.00 · 25.0%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.9551
eV/atom
Corrected total energy
-75.7522
eV
Raw total energy
-75.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

TbPt2 SrPt2

Computed at

2023-09-12 16:31:37

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: agm006016428).

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 agm006016428
data_agm006016428
_cell_length_a     5.49093
_cell_length_b     5.49093
_cell_length_c     8.94870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.65900
_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 0.56402 1.00000
  Tb1 Tb 0.66667 0.33333 0.43502 1.00000
  Tb2 Tb 0.66667 0.33333 0.06631 1.00000
  Tb3 Tb 0.00000 0.00000 0.93264 1.00000
  Pt1 Pt 0.33333 0.66667 0.50013 1.00000
  Pt2 Pt 0.33333 0.66667 0.99972 1.00000
  Pt3 Pt 0.50273 0.00545 0.75500 1.00000
  Pt4 Pt 0.50273 0.49727 0.75500 1.00000
  Pt5 Pt 0.99455 0.49727 0.75500 1.00000
  Pt6 Pt 0.16458 0.32916 0.24574 1.00000
  Pt7 Pt 0.16458 0.83542 0.24574 1.00000
  Pt8 Pt 0.67084 0.83542 0.24574 1.00000
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