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CsAgPt

Alexandria ALEX

Alex-ID: agm005647650 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsAgPt
Alex-ID
agm005647650
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.69
ų
Cell a
4.6171
Å
Cell b
7.1700
Å
Cell c
6.8026
Å
α angle
64.80
°
β angle
89.85
°
γ angle
71.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgPt
Cs
2.00 · 33.3%
Ag
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
0.0141
eV/atom
Corrected total energy
-19.5069
eV
Raw total energy
-19.5069
eV

Electronic Structure

Indirect band gap
0.0086
eV
Direct band gap
0.0623
eV
DOS at Fermi level
1.8473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_662_spg12

Decomposition

Cs2Pt3 Cs Ag

Computed at

2023-06-16 19:49:04.256234

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: agm005647650).

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 agm005647650
data_agm005647650
_cell_length_a     4.61714
_cell_length_b     7.16996
_cell_length_c     6.80262
_cell_angle_alpha  64.80271
_cell_angle_beta   89.84991
_cell_angle_gamma  71.33299
_cell_volume       190.69048
_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
  Cs1 Cs 0.17894 0.93272 0.50251 1.00000
  Cs2 Cs 0.41550 0.46047 0.09302 1.00000
  Ag1 Ag 0.70105 0.88621 0.09704 1.00000
  Ag2 Ag 0.89346 0.50692 0.49855 1.00000
  Pt1 Pt 0.08328 0.12339 0.88163 1.00000
  Pt2 Pt 0.51117 0.26978 0.71390 1.00000
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