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CdBPt2

Alexandria ALEX

Alex-ID: agm005752502 · Space group: C2/m (#12)

Basic Information

Formula
CdBPt2
Alex-ID
agm005752502
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.68
ų
Cell a
2.8881
Å
Cell b
5.6198
Å
Cell c
8.0068
Å
α angle
78.49
°
β angle
90.15
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdBPt2
Cd
2.00 · 25.0%
B
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-41.0387
eV
Raw total energy
-41.0387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
2.5389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2649_spg2

Decomposition

CdBPt3 Cd2Pt B

Computed at

2023-07-14 15:38:53.137914

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: agm005752502).

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 agm005752502
data_agm005752502
_cell_length_a     2.88813
_cell_length_b     5.61984
_cell_length_c     8.00676
_cell_angle_alpha  78.49478
_cell_angle_beta   90.15340
_cell_angle_gamma  74.79023
_cell_volume       122.67622
_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 0.21583 0.71421 0.91019 1.00000
  Cd2 Cd 0.97239 0.19491 0.26196 1.00000
  B1 B 0.28114 0.58081 0.41252 1.00000
  B2 B 0.90711 0.32817 0.75969 1.00000
  Pt1 Pt 0.46102 0.21557 0.57718 1.00000
  Pt2 Pt 0.72722 0.69340 0.59503 1.00000
  Pt3 Pt 0.69857 0.73853 0.22647 1.00000
  Pt4 Pt 0.48966 0.17050 0.94575 1.00000
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