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Ca6AgPt2

Alexandria ALEX

Alex-ID: agm005694930 · Space group: Immm (#71)

Basic Information

Formula
Ca6AgPt2
Alex-ID
agm005694930
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
518.21
ų
Cell a
8.7976
Å
Cell b
8.7976
Å
Cell c
8.7976
Å
α angle
102.57
°
β angle
111.64
°
γ angle
114.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6AgPt2
Ca
12.00 · 66.7%
Ag
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.5749
eV/atom
Corrected total energy
-64.4282
eV
Raw total energy
-64.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
10.6545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Ca5Pt2 CaAg

Computed at

2023-07-06 13:29:51.689254

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: agm005694930).

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 agm005694930
data_agm005694930
_cell_length_a     8.79761
_cell_length_b     8.79760
_cell_length_c     8.79761
_cell_angle_alpha  102.56805
_cell_angle_beta   111.64068
_cell_angle_gamma  114.43222
_cell_volume       518.20649
_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 0.46472 0.28912 0.17560 1.00000
  Ca2 Ca 0.53528 0.71088 0.82440 1.00000
  Ca3 Ca 0.88649 0.71088 0.17560 1.00000
  Ca4 Ca 0.11351 0.28912 0.82440 1.00000
  Ca5 Ca 0.19758 0.75657 0.95415 1.00000
  Ca6 Ca 0.80242 0.24343 0.04585 1.00000
  Ca7 Ca 0.80242 0.75657 0.55899 1.00000
  Ca8 Ca 0.19758 0.24343 0.44101 1.00000
  Ca9 Ca 0.32012 0.97614 0.65602 1.00000
  Ca10 Ca 0.67988 0.02386 0.34398 1.00000
  Ca11 Ca 0.67988 0.33589 0.65602 1.00000
  Ca12 Ca 0.32012 0.66411 0.34398 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.36724 0.86724 1.00000
  Pt2 Pt 0.50000 0.63276 0.13276 1.00000
  Pt3 Pt 0.30649 1.00000 0.30649 1.00000
  Pt4 Pt 0.69351 0.00000 0.69351 1.00000
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