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Ca3As3Pt2

Alexandria ALEX

Alex-ID: agm003330232 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3As3Pt2
Alex-ID
agm003330232
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.90
ų
Cell a
4.3131
Å
Cell b
5.8503
Å
Cell c
15.2584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3As3Pt2
Ca
6.00 · 37.5%
As
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-1.0105
eV/atom
Corrected total energy
-80.4303
eV
Raw total energy
-80.4303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

CaAsPt CaAs

Computed at

2022-01-22 15:40:18.657044

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: agm003330232).

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 agm003330232
data_agm003330232
_cell_length_a     4.31314
_cell_length_b     5.85027
_cell_length_c     15.25835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.63097
_cell_volume       357.90101
_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
  Ca1 Ca 0.86632 0.73265 0.40263 1.00000
  Ca2 Ca 0.13368 0.26735 0.90263 1.00000
  Ca3 Ca 0.86632 0.73265 0.09737 1.00000
  Ca4 Ca 0.13368 0.26735 0.59737 1.00000
  Ca5 Ca 0.58211 0.16421 0.25000 1.00000
  Ca6 Ca 0.41789 0.83579 0.75000 1.00000
  As1 As 0.59471 0.18941 0.45213 1.00000
  As2 As 0.40529 0.81059 0.95213 1.00000
  As3 As 0.59471 0.18941 0.04787 1.00000
  As4 As 0.40529 0.81059 0.54787 1.00000
  As5 As 0.29301 0.58602 0.25000 1.00000
  As6 As 0.70699 0.41398 0.75000 1.00000
  Pt1 Pt 0.85041 0.70082 0.88151 1.00000
  Pt2 Pt 0.14959 0.29918 0.38151 1.00000
  Pt3 Pt 0.85041 0.70082 0.61849 1.00000
  Pt4 Pt 0.14959 0.29918 0.11849 1.00000
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