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HEAS Data Platform · Materials Science Database

Ca(AgBi)2

Alexandria ALEX

Alex-ID: agm003395136 · Space group: Cmcm (#63)

Basic Information

Formula
Ca(AgBi)2
Alex-ID
agm003395136
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.28
ų
Cell a
4.6718
Å
Cell b
4.6102
Å
Cell c
12.2172
Å
α angle
90.00
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AgBi)2
Ca
2.00 · 20.0%
Ag
4.00 · 40.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.2954
eV/atom
Corrected total energy
-33.8867
eV
Raw total energy
-33.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1643
eV
DOS at Fermi level
5.3022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_200_spg63

Decomposition

CaAgBi Bi Ag

Computed at

2022-02-19 16:00:28.647325

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: agm003395136).

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 agm003395136
data_agm003395136
_cell_length_a     4.67179
_cell_length_b     4.61022
_cell_length_c     12.21720
_cell_angle_alpha  90.00000
_cell_angle_beta   101.02265
_cell_angle_gamma  90.00000
_cell_volume       258.27947
_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 0.36124 0.25000 0.72248 1.00000
  Ca2 Ca 0.63876 0.75000 0.27752 1.00000
  Ag1 Ag 0.03566 0.75000 0.07132 1.00000
  Ag2 Ag 0.46366 0.75000 0.92733 1.00000
  Ag3 Ag 0.96434 0.25000 0.92868 1.00000
  Ag4 Ag 0.53634 0.25000 0.07267 1.00000
  Bi1 Bi 0.75022 0.25000 0.50044 1.00000
  Bi2 Bi 0.24978 0.75000 0.49956 1.00000
  Bi3 Bi 0.88625 0.75000 0.77251 1.00000
  Bi4 Bi 0.11375 0.25000 0.22749 1.00000
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