Navigation

HEAS Data Platform · Materials Science Database

Ca6AgBi2

Alexandria ALEX

Alex-ID: agm003494542 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca6AgBi2
Alex-ID
agm003494542
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
629.36
ų
Cell a
7.2074
Å
Cell b
8.3682
Å
Cell c
10.4517
Å
α angle
90.00
°
β angle
86.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6AgBi2
Ca
12.00 · 66.7%
Ag
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-53.6689
eV
Raw total energy
-53.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9163
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ca3Ag Ca2Bi Ca5Ag3

Computed at

2022-02-23 15:36:28.028746

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: agm003494542).

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 agm003494542
data_agm003494542
_cell_length_a     7.20743
_cell_length_b     8.36822
_cell_length_c     10.45172
_cell_angle_alpha  90.00000
_cell_angle_beta   86.74673
_cell_angle_gamma  90.00000
_cell_volume       629.36246
_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 0.85707 0.96853 0.23754 1.00000
  Ca2 Ca 0.83334 0.67557 0.55674 1.00000
  Ca3 Ca 0.85868 0.68473 0.94292 1.00000
  Ca4 Ca 0.64132 0.18473 0.55708 1.00000
  Ca5 Ca 0.66666 0.17557 0.94326 1.00000
  Ca6 Ca 0.64293 0.46853 0.26246 1.00000
  Ca7 Ca 0.14293 0.03147 0.76246 1.00000
  Ca8 Ca 0.16666 0.32443 0.44326 1.00000
  Ca9 Ca 0.14132 0.31527 0.05708 1.00000
  Ca10 Ca 0.35868 0.81527 0.44292 1.00000
  Ca11 Ca 0.33334 0.82443 0.05674 1.00000
  Ca12 Ca 0.35707 0.53147 0.73754 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.93718 0.38101 0.74160 1.00000
  Bi2 Bi 0.56282 0.88101 0.75840 1.00000
  Bi3 Bi 0.43718 0.11899 0.24160 1.00000
  Bi4 Bi 0.06282 0.61899 0.25840 1.00000
Get direct link