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Ca2Cd(BPt4)3

Alexandria ALEX

Alex-ID: agm004495047 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Cd(BPt4)3
Alex-ID
agm004495047
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.17
ų
Cell a
7.2812
Å
Cell b
7.2812
Å
Cell c
7.2812
Å
α angle
67.42
°
β angle
67.42
°
γ angle
67.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd(BPt4)3
Ca
2.00 · 11.1%
Cd
1.00 · 5.6%
B
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3127
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-101.7602
eV
Raw total energy
-101.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

Cd2BPt6 CaBPt4 BPt2

Computed at

2022-06-18 21:57:31.434157

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: agm004495047).

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 agm004495047
data_agm004495047
_cell_length_a     7.28120
_cell_length_b     7.28120
_cell_length_c     7.28120
_cell_angle_alpha  67.41786
_cell_angle_beta   67.41786
_cell_angle_gamma  67.41786
_cell_volume       316.17425
_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 0.59634 0.59634 0.59634 1.00000
  Ca2 Ca 0.40366 0.40366 0.40366 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.31892 0.31892 0.91064 1.00000
  Pt2 Pt 0.86371 0.86371 0.39906 1.00000
  Pt3 Pt 0.39906 0.86371 0.86371 1.00000
  Pt4 Pt 0.91064 0.31892 0.31892 1.00000
  Pt5 Pt 0.86371 0.39906 0.86371 1.00000
  Pt6 Pt 0.31892 0.91064 0.31892 1.00000
  Pt7 Pt 0.68108 0.68108 0.08936 1.00000
  Pt8 Pt 0.13629 0.13629 0.60094 1.00000
  Pt9 Pt 0.60094 0.13629 0.13629 1.00000
  Pt10 Pt 0.08936 0.68108 0.68108 1.00000
  Pt11 Pt 0.13629 0.60094 0.13629 1.00000
  Pt12 Pt 0.68108 0.08936 0.68108 1.00000
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