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Sr3As3Pt8

Alexandria ALEX

Alex-ID: agm008635566 · Space group: C2/m (#12)

Basic Information

Formula
Sr3As3Pt8
Alex-ID
agm008635566
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.75
ų
Cell a
8.6757
Å
Cell b
8.6757
Å
Cell c
9.2498
Å
α angle
62.41
°
β angle
62.41
°
γ angle
28.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3As3Pt8
Sr
3.00 · 21.4%
As
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.6283
eV/atom
Corrected total energy
-76.5179
eV
Raw total energy
-76.5179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_40_spg12

Decomposition

SrAsPt Sr2Pt7 Sr(As3Pt2)2

Computed at

2024-03-03 00:37:54.729314

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: agm008635566).

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 agm008635566
data_agm008635566
_cell_length_a     8.67573
_cell_length_b     8.67573
_cell_length_c     9.24977
_cell_angle_alpha  62.40691
_cell_angle_beta   62.40691
_cell_angle_gamma  28.16697
_cell_volume       288.74839
_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 0.29621 0.29621 0.15081 1.00000
  Sr2 Sr 0.70379 0.70379 0.84919 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.68104 0.68104 0.48099 1.00000
  As3 As 0.31896 0.31896 0.51901 1.00000
  Pt1 Pt 0.09905 0.09905 0.13130 1.00000
  Pt2 Pt 0.90095 0.90095 0.86870 1.00000
  Pt3 Pt 0.86107 0.86107 0.35162 1.00000
  Pt4 Pt 0.13893 0.13893 0.64838 1.00000
  Pt5 Pt 0.51716 0.51716 0.80984 1.00000
  Pt6 Pt 0.48284 0.48284 0.19016 1.00000
  Pt7 Pt 0.36005 0.36005 0.73874 1.00000
  Pt8 Pt 0.63995 0.63995 0.26126 1.00000
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