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Ca2Bi3Pt2

Alexandria ALEX

Alex-ID: agm003309459 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Bi3Pt2
Alex-ID
agm003309459
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.41
ų
Cell a
4.3544
Å
Cell b
5.9718
Å
Cell c
8.0715
Å
α angle
107.96
°
β angle
90.00
°
γ angle
111.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Bi3Pt2
Ca
2.00 · 28.6%
Bi
3.00 · 42.9%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.5656
eV/atom
Corrected total energy
-31.7819
eV
Raw total energy
-31.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_235_spg12

Decomposition

CaBiPt CaBi2 Bi2Pt

Computed at

2022-01-23 05:18:27.824633

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: agm003309459).

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 agm003309459
data_agm003309459
_cell_length_a     4.35436
_cell_length_b     5.97176
_cell_length_c     8.07148
_cell_angle_alpha  107.96131
_cell_angle_beta   90.00000
_cell_angle_gamma  111.38170
_cell_volume       184.41013
_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 0.84554 0.69108 0.18253 1.00000
  Ca2 Ca 0.15446 0.30892 0.81747 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.62659 0.25318 0.44700 1.00000
  Bi3 Bi 0.37341 0.74682 0.55300 1.00000
  Pt1 Pt 0.83831 0.67662 0.77114 1.00000
  Pt2 Pt 0.16169 0.32338 0.22886 1.00000
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