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Ca3Bi2Pt7

Alexandria ALEX

Alex-ID: agm101941007 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Bi2Pt7
Alex-ID
agm101941007
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.91
ų
Cell a
9.7867
Å
Cell b
9.7867
Å
Cell c
9.7867
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Bi2Pt7
Ca
3.00 · 25.0%
Bi
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.5693
eV/atom
Corrected total energy
-63.2156
eV
Raw total energy
-63.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
6.4620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Bi2Pt CaPt2

Computed at

2025-05-15 16:43:41

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: agm101941007).

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 agm101941007
data_agm101941007
_cell_length_a     9.78665
_cell_length_b     9.78665
_cell_length_c     9.78665
_cell_angle_alpha  33.39751
_cell_angle_beta   33.39751
_cell_angle_gamma  33.39751
_cell_volume       252.90574
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.85763 0.85763 0.85763 1.00000
  Ca3 Ca 0.14237 0.14237 0.14237 1.00000
  Bi1 Bi 0.66953 0.66953 0.66953 1.00000
  Bi2 Bi 0.33047 0.33047 0.33047 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.40905 0.40905 0.91180 1.00000
  Pt3 Pt 0.91180 0.40905 0.40905 1.00000
  Pt4 Pt 0.40905 0.91180 0.40905 1.00000
  Pt5 Pt 0.59095 0.59095 0.08820 1.00000
  Pt6 Pt 0.59095 0.08820 0.59095 1.00000
  Pt7 Pt 0.08820 0.59095 0.59095 1.00000
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