Navigation

HEAS Data Platform · Materials Science Database

Sr2CuAs4Pt3

Alexandria ALEX

Alex-ID: agm004516786 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2CuAs4Pt3
Alex-ID
agm004516786
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
203.10
ų
Cell a
4.4578
Å
Cell b
4.4578
Å
Cell c
10.2204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuAs4Pt3
Sr
2.00 · 20.0%
Cu
1.00 · 10.0%
As
4.00 · 40.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.7141
eV/atom
Corrected total energy
-51.5422
eV
Raw total energy
-51.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Sr(As3Pt2)2 SrCuAs SrAsPt Cu

Computed at

2022-06-21 04:39:45.095859

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: agm004516786).

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 agm004516786
data_agm004516786
_cell_length_a     4.45778
_cell_length_b     4.45778
_cell_length_c     10.22043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.09852
_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 0.50000 0.00000 0.25388 1.00000
  Sr2 Sr 0.00000 0.50000 0.74612 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.63057 1.00000
  As4 As 0.00000 0.50000 0.36943 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.87760 1.00000
  Pt3 Pt 0.00000 0.50000 0.12240 1.00000
Get direct link