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Ca3AsPt8

Alexandria ALEX

Alex-ID: agm005998885 · Space group: R3m (#160)

Basic Information

Formula
Ca3AsPt8
Alex-ID
agm005998885
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
231.25
ų
Cell a
5.4778
Å
Cell b
5.4778
Å
Cell c
9.4443
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3AsPt8
Ca
3.00 · 25.0%
As
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.7165
eV/atom
Corrected total energy
-67.9582
eV
Raw total energy
-67.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ca15Pt32 CaPt3 As2Pt

Computed at

2023-09-07 18:26:22.877051

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: agm005998885).

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 agm005998885
data_agm005998885
_cell_length_a     5.47783
_cell_length_b     5.47783
_cell_length_c     9.44431
_cell_angle_alpha  73.14163
_cell_angle_beta   73.14163
_cell_angle_gamma  60.00000
_cell_volume       231.25450
_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 0.62160 0.62160 0.13521 1.00000
  Ca2 Ca 0.01077 0.01077 0.96768 1.00000
  Ca3 Ca 0.48886 0.48886 0.53342 1.00000
  As1 As 0.15700 0.15700 0.52899 1.00000
  Pt1 Pt 0.55836 0.05666 0.82662 1.00000
  Pt2 Pt 0.05591 0.57042 0.31777 1.00000
  Pt3 Pt 0.55836 0.55836 0.82662 1.00000
  Pt4 Pt 0.05591 0.05591 0.31777 1.00000
  Pt5 Pt 0.80620 0.80620 0.58140 1.00000
  Pt6 Pt 0.30995 0.30995 0.07016 1.00000
  Pt7 Pt 0.05666 0.55836 0.82662 1.00000
  Pt8 Pt 0.57042 0.05591 0.31777 1.00000
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