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Cd2(BiPt)3

Alexandria ALEX

Alex-ID: agm010040066 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2(BiPt)3
Alex-ID
agm010040066
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
368.23
ų
Cell a
6.7751
Å
Cell b
6.7751
Å
Cell c
13.8578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2(BiPt)3
Cd
4.00 · 25.0%
Bi
6.00 · 37.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-65.8537
eV
Raw total energy
-65.8537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Bi2Pt Cd2Pt BiPt

Computed at

2024-03-23 21:16:10.518883

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: agm010040066).

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 agm010040066
data_agm010040066
_cell_length_a     6.77508
_cell_length_b     6.77508
_cell_length_c     13.85783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.62802
_cell_volume       368.22620
_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
  Cd1 Cd 0.73723 0.26277 0.92680 1.00000
  Cd2 Cd 0.26277 0.73723 0.42680 1.00000
  Cd3 Cd 0.73723 0.26277 0.57320 1.00000
  Cd4 Cd 0.26277 0.73723 0.07320 1.00000
  Bi1 Bi 0.55595 0.44405 0.38282 1.00000
  Bi2 Bi 0.44405 0.55595 0.88282 1.00000
  Bi3 Bi 0.55595 0.44405 0.11718 1.00000
  Bi4 Bi 0.44405 0.55595 0.61718 1.00000
  Bi5 Bi 0.81425 0.18575 0.25000 1.00000
  Bi6 Bi 0.18575 0.81425 0.75000 1.00000
  Pt1 Pt 0.91084 0.08916 0.43817 1.00000
  Pt2 Pt 0.08916 0.91084 0.93817 1.00000
  Pt3 Pt 0.91084 0.08916 0.06183 1.00000
  Pt4 Pt 0.08916 0.91084 0.56183 1.00000
  Pt5 Pt 0.15604 0.84396 0.25000 1.00000
  Pt6 Pt 0.84396 0.15604 0.75000 1.00000
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